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CHEMBRIDGE-ZINC00449798

 MMsINC code: MMs00618351
Type: Neutral
Formula: C12H10ClNO2
SMILES:   Clc1cc(NC(=O)c2oc(cc2)C)ccc1
InChI:   InChI=1/C12H10ClNO2/c1-8-5-6-11(16-8)12(15)14-10-4-2-3-9(13)7-10/h2-7H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=42.2669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.67 g/mol  logS: -4.15412  SlogP: 3.49372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021822  Sterimol/B1: 2.58586  Sterimol/B2: 2.65857  Sterimol/B3: 3.03352
  Sterimol/B4: 5.64141  Sterimol/L: 14.4424 
 
 Surface and Volume Properties
  Accessible surface: 448.113  Positive charged surface: 215.965  Negative charged surface: 232.148  Volume: 213.25
  Hydrophobic surface: 396.874  Hydrophilic surface: 51.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.