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PUBCHEM-ZINC00874962

 MMsINC code: MMs02740662
Type: Neutral
Formula: C12H10ClNO3
SMILES:   Clc1c2c(nc(cc2C(O)=O)C)c(OC)cc1
InChI:   InChI=1/C12H10ClNO3/c1-6-5-7(12(15)16)10-8(13)3-4-9(17-2)11(10)14-6/h3-5H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.669 g/mol  logS: -3.04088  SlogP: 2.90342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033829  Sterimol/B1: 2.11756  Sterimol/B2: 2.69624  Sterimol/B3: 2.98584
  Sterimol/B4: 8.73662  Sterimol/L: 11.3207 
 
 Surface and Volume Properties
  Accessible surface: 432.846  Positive charged surface: 255.333  Negative charged surface: 172.036  Volume: 214.5
  Hydrophobic surface: 330.318  Hydrophilic surface: 102.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02740663
PUBCHEM-ZINC00874962