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PUBCHEM-ZINC00617182

 MMsINC code: MMs02713965
Type: Neutral
Formula: C12H11ClN2O3
SMILES:   Clc1cc(ccc1OCC)-c1n[nH]cc1C(O)=O
InChI:   InChI=1/C12H11ClN2O3/c1-2-18-10-4-3-7(5-9(10)13)11-8(12(16)17)6-14-15-11/h3-6H,2H2,1H3,(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.684 g/mol  logS: -3.29738  SlogP: 2.827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258448  Sterimol/B1: 2.60396  Sterimol/B2: 3.34055  Sterimol/B3: 4.26912
  Sterimol/B4: 4.58304  Sterimol/L: 14.7479 
 
 Surface and Volume Properties
  Accessible surface: 466.399  Positive charged surface: 258.599  Negative charged surface: 207.801  Volume: 230.25
  Hydrophobic surface: 273.649  Hydrophilic surface: 192.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02713966
PUBCHEM-ZINC00617182