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NCID-ZINC04994645

 MMsINC code: MMs02425725
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1ccc(cc1)-c1nc2c(cc(cc2C)C)c(c1)C(O)=O
InChI:   InChI=1/C18H14ClNO2/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(20-17)12-3-5-13(19)6-4-12/h3-9H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.768 g/mol  logS: -5.70668  SlogP: 4.87024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00748688  Sterimol/B1: 2.50122  Sterimol/B2: 2.51244  Sterimol/B3: 5.19204
  Sterimol/B4: 6.54228  Sterimol/L: 16.3121 
 
 Surface and Volume Properties
  Accessible surface: 539.169  Positive charged surface: 256.306  Negative charged surface: 271.679  Volume: 289.375
  Hydrophobic surface: 433.836  Hydrophilic surface: 105.333
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02425726
NCID-ZINC04994645