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CHEMDIV-ZINC01454206

 MMsINC code: MMs00866059
Type: Neutral
Formula: C21H14ClNO3
SMILES:   Clc1cc(ccc1)-c1oc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(O)=O
InChI:   InChI=1/C21H14ClNO3/c1-12-5-6-17-15(9-12)16(21(24)25)11-18(23-17)20-8-7-19(26-20)13-3-2-4-14(22)10-13/h2-11H,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.8 g/mol  logS: -7.50884  SlogP: 5.82182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0018561  Sterimol/B1: 2.10549  Sterimol/B2: 2.51206  Sterimol/B3: 4.50721
  Sterimol/B4: 6.04577  Sterimol/L: 19.2118 
 
 Surface and Volume Properties
  Accessible surface: 614.443  Positive charged surface: 299.092  Negative charged surface: 309.76  Volume: 330.5
  Hydrophobic surface: 503.634  Hydrophilic surface: 110.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00866060
CHEMDIV-ZINC01454206