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PUBCHEM-ZINC02047965

 MMsINC code: MMs02865637
Type: Neutral
Formula: C9H10ClNO2
SMILES:   Clc1ccccc1NC(=O)C(O)C
InChI:   InChI=1/C9H10ClNO2/c1-6(12)9(13)11-8-5-3-2-4-7(8)10/h2-6,12H,1H3,(H,11,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=58.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.637 g/mol  logS: -2.44593  SlogP: 1.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631148  Sterimol/B1: 2.04502  Sterimol/B2: 3.85267  Sterimol/B3: 4.09466
  Sterimol/B4: 4.70894  Sterimol/L: 12.0532 
 
 Surface and Volume Properties
  Accessible surface: 387.955  Positive charged surface: 199.63  Negative charged surface: 188.325  Volume: 178.75
  Hydrophobic surface: 284.909  Hydrophilic surface: 103.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.