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CHEMBRIDGE-ZINC04823089

 MMsINC code: MMs00793707
Type: Neutral
Formula: C10H10ClNO3
SMILES:   Clc1cc(NC(=O)CC)c(cc1)C(O)=O
InChI:   InChI=1/C10H10ClNO3/c1-2-9(13)12-8-5-6(11)3-4-7(8)10(14)15/h3-5H,2H2,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.647 g/mol  logS: -2.49979  SlogP: 2.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323621  Sterimol/B1: 2.53879  Sterimol/B2: 3.10404  Sterimol/B3: 5.33847
  Sterimol/B4: 5.67922  Sterimol/L: 12.1139 
 
 Surface and Volume Properties
  Accessible surface: 419.273  Positive charged surface: 223.948  Negative charged surface: 195.325  Volume: 197.625
  Hydrophobic surface: 276.924  Hydrophilic surface: 142.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00793708
CHEMBRIDGE-ZINC04823089