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


IBS-ZINC01771738

 MMsINC code: MMs01773814
Type: Ionized
Formula: C30H26NO4+
SMILES:   O1C=C(Oc2ccc(cc2)-c2ccccc2)C(=O)c2c1c(C[NH+](Cc1ccccc1)C)c(O
)cc2
InChI:   InChI=1/C30H25NO4/c1-31(18-21-8-4-2-5-9-21)19-26-27(32)17-16-25-29(33)28(20-34-30(25)26)35-24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-17,20,32H,18-19H2,1H3/p+1

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)=101.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.541 g/mol  logS: -7.97992  SlogP: 5.3024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0320378  Sterimol/B1: 2.2883  Sterimol/B2: 4.81168  Sterimol/B3: 4.9767
  Sterimol/B4: 7.41151  Sterimol/L: 22.9442 
 
 Surface and Volume Properties
  Accessible surface: 787.384  Positive charged surface: 473.783  Negative charged surface: 309.69  Volume: 462.375
  Hydrophobic surface: 695.746  Hydrophilic surface: 91.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01773813
IBS-ZINC01771738