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


SIAL-ZINC04583768

 MMsINC code: MMs03924531
Type: Neutral
Formula: C27H18ClNO5
SMILES:   Clc1ccc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(cc3)C)C2=
O)cc1
InChI:   InChI=1/C27H18ClNO5/c1-14-6-8-15(9-7-14)22-20-21(26(33)29(25(20)32)17-12-10-16(28)11-13-17)27(34-22)23(30)18-4-2-3-5-19(18)24(27)31/h2-13,20-22H,1H3/t20-,21-,22+/m0/s1

Download   format file 
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)=109.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.896 g/mol  logS: -7.35068  SlogP: 4.43902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11354  Sterimol/B1: 3.50255  Sterimol/B2: 4.24782  Sterimol/B3: 7.50303
  Sterimol/B4: 7.68776  Sterimol/L: 16.201 
 
 Surface and Volume Properties
  Accessible surface: 692.404  Positive charged surface: 328.122  Negative charged surface: 364.282  Volume: 412.75
  Hydrophobic surface: 588.132  Hydrophilic surface: 104.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.