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ASINEX-ZINC04832679

 MMsINC code: MMs00375685
Type: Neutral
Formula: C25H18ClNO3
SMILES:   Clc1ccccc1N1C(=O)C2C(C3c4c(cccc4)C2(c2c3cccc2)CO)C1=O
InChI:   InChI=1/C25H18ClNO3/c26-18-11-5-6-12-19(18)27-23(29)21-20-14-7-1-3-9-16(14)25(13-28,22(21)24(27)30)17-10-4-2-8-15(17)20/h1-12,20-22,28H,13H2/t20-,21-,22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.876 g/mol  logS: -5.58906  SlogP: 3.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229794  Sterimol/B1: 2.38353  Sterimol/B2: 3.48322  Sterimol/B3: 6.18633
  Sterimol/B4: 8.72882  Sterimol/L: 14.5444 
 
 Surface and Volume Properties
  Accessible surface: 611.08  Positive charged surface: 310.707  Negative charged surface: 300.373  Volume: 370.5
  Hydrophobic surface: 518.364  Hydrophilic surface: 92.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.