logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


SIAL-ZINC05316713

 MMsINC code: MMs03929334
Type: Tautomer
Formula: C26H21NO7
SMILES:   O1C(c2c(cccc2)C1=O)/C(=C(/O)\C(=O)Nc1cc(C)c(cc1)C)/C(=O)c1cc
c(O)cc1O
InChI:   InChI=1/C26H21NO7/c1-13-7-8-15(11-14(13)2)27-25(32)23(31)21(22(30)19-10-9-16(28)12-20(19)29)24-17-5-3-4-6-18(17)26(33)34-24/h3-12,24,28-29,31H,1-2H3,(H,27,32)/b23-21-/t24-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=150.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.454 g/mol  logS: -6.39812  SlogP: 4.35534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123425  Sterimol/B1: 2.63811  Sterimol/B2: 5.08708  Sterimol/B3: 5.63179
  Sterimol/B4: 7.92401  Sterimol/L: 17.491 
 
 Surface and Volume Properties
  Accessible surface: 728.313  Positive charged surface: 406.288  Negative charged surface: 322.025  Volume: 413.875
  Hydrophobic surface: 508.115  Hydrophilic surface: 220.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03929331
SIAL-ZINC05316713