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PUBCHEM-ZINC06084529

 MMsINC code: MMs03533741
Type: Neutral
Formula: C11H10ClNO3
SMILES:   Clc1ccc(cc1)\C=C/C(OCC(=O)N)=O
InChI:   InChI=1/C11H10ClNO3/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6H,7H2,(H2,13,14)/b6-3-

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Potential Energy
Epot(MMFF94)=63.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.658 g/mol  logS: -3.28528  SlogP: 1.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531358  Sterimol/B1: 2.13649  Sterimol/B2: 3.79723  Sterimol/B3: 4.85532
  Sterimol/B4: 4.95247  Sterimol/L: 13.5797 
 
 Surface and Volume Properties
  Accessible surface: 446.574  Positive charged surface: 233.014  Negative charged surface: 213.561  Volume: 209
  Hydrophobic surface: 309.614  Hydrophilic surface: 136.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.