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PUBCHEM-ZINC00874962

 MMsINC code: MMs02740663
Type: Ionized
Formula: C12H9ClNO3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.661 g/mol  logS: -3.30133  SlogP: 1.56872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328944  Sterimol/B1: 2.25877  Sterimol/B2: 2.94196  Sterimol/B3: 2.95377
  Sterimol/B4: 8.71997  Sterimol/L: 10.7353 
 
 Surface and Volume Properties
  Accessible surface: 437.356  Positive charged surface: 230.506  Negative charged surface: 201.099  Volume: 216.25
  Hydrophobic surface: 340.241  Hydrophilic surface: 97.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02740662
PUBCHEM-ZINC00874962