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OAKWOOD-ZINC02582911

 MMsINC code: MMs02547108
Type: Neutral
Formula: C12H14ClNO4
SMILES:   Clc1cc(NC(OC(C)(C)C)=O)c(cc1)C(O)=O
InChI:   InChI=1/C12H14ClNO4/c1-12(2,3)18-11(17)14-9-6-7(13)4-5-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.7 g/mol  logS: -3.34911  SlogP: 3.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673781  Sterimol/B1: 1.99559  Sterimol/B2: 4.78621  Sterimol/B3: 5.09978
  Sterimol/B4: 5.88172  Sterimol/L: 13.067 
 
 Surface and Volume Properties
  Accessible surface: 481.907  Positive charged surface: 262.584  Negative charged surface: 219.323  Volume: 238.875
  Hydrophobic surface: 307.814  Hydrophilic surface: 174.093
 
 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


MMs02547109
OAKWOOD-ZINC02582911