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AURORAFEINCHEMIE-ZINC00332114

 MMsINC code: MMs00446474
Type: Neutral
Formula: C11H10ClNO2
SMILES:   Clc1ccc(N\C=C/2\CCOC\2=O)cc1
InChI:   InChI=1/C11H10ClNO2/c12-9-1-3-10(4-2-9)13-7-8-5-6-15-11(8)14/h1-4,7,13H,5-6H2/b8-7-

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Potential Energy
Epot(MMFF94)=46.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.659 g/mol  logS: -2.63672  SlogP: 2.5827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137282  Sterimol/B1: 2.62102  Sterimol/B2: 2.77228  Sterimol/B3: 2.7776
  Sterimol/B4: 5.19157  Sterimol/L: 14.7687 
 
 Surface and Volume Properties
  Accessible surface: 420.313  Positive charged surface: 212.011  Negative charged surface: 208.302  Volume: 198.75
  Hydrophobic surface: 350.483  Hydrophilic surface: 69.83
 
 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


MMs00446475
AURORAFEINCHEMIE-ZINC00332114