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PUBCHEM-ZINC05974774

 MMsINC code: MMs03470488
Type: Neutral
Formula: C24H18ClNO3
SMILES:   Clc1c2NC=C(C(O)=O)C(=O)c2c(cc1)CCc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H18ClNO3/c25-20-13-12-18(21-22(20)26-14-19(23(21)27)24(28)29)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,12-14H,8,11H2,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.865 g/mol  logS: -7.56506  SlogP: 5.36884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0109328  Sterimol/B1: 2.3716  Sterimol/B2: 3.11058  Sterimol/B3: 5.62164
  Sterimol/B4: 5.95483  Sterimol/L: 19.4642 
 
 Surface and Volume Properties
  Accessible surface: 650.42  Positive charged surface: 313.017  Negative charged surface: 326.332  Volume: 372.75
  Hydrophobic surface: 530.205  Hydrophilic surface: 120.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs03470489
PUBCHEM-ZINC05974774