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PUBCHEM-ZINC02111078

 MMsINC code: MMs02873143
Type: Neutral
Formula: C18H14ClNO2
SMILES:   Clc1cc(ccc1)-c1nc2c(cc(cc2)C)c(C(O)=O)c1C
InChI:   InChI=1/C18H14ClNO2/c1-10-6-7-15-14(8-10)16(18(21)22)11(2)17(20-15)12-4-3-5-13(19)9-12/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)=83.9424 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: 0.0444439  Sterimol/B1: 2.82101  Sterimol/B2: 3.81018  Sterimol/B3: 4.28561
  Sterimol/B4: 6.13133  Sterimol/L: 15.1191 
 
 Surface and Volume Properties
  Accessible surface: 535.986  Positive charged surface: 253.291  Negative charged surface: 274.838  Volume: 286.875
  Hydrophobic surface: 437.362  Hydrophilic surface: 98.624
 
 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


MMs02873144
PUBCHEM-ZINC02111078