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PUBCHEM-ZINC03757624

 MMsINC code: MMs03072202
Type: Neutral
Formula: C14H14ClNO2
SMILES:   Clc1c2c(nc(cc2C(O)=O)C(C)C)c(cc1)C
InChI:   InChI=1/C14H14ClNO2/c1-7(2)11-6-9(14(17)18)12-10(15)5-4-8(3)13(12)16-11/h4-7H,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.724 g/mol  logS: -3.55451  SlogP: 4.01822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914826  Sterimol/B1: 1.969  Sterimol/B2: 3.23261  Sterimol/B3: 3.46601
  Sterimol/B4: 9.10539  Sterimol/L: 12.1675 
 
 Surface and Volume Properties
  Accessible surface: 472.499  Positive charged surface: 265.669  Negative charged surface: 200.317  Volume: 241.875
  Hydrophobic surface: 343.861  Hydrophilic surface: 128.638
 
 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


MMs03072203
PUBCHEM-ZINC03757624