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AURORAFEINCHEMIE-ZINC03945004

 MMsINC code: MMs00458173
Type: Neutral
Formula: C11H10ClNO2
SMILES:   Clc1cc2c(NC(=O)C(CC)=C2O)cc1
InChI:   InChI=1/C11H10ClNO2/c1-2-7-10(14)8-5-6(12)3-4-9(8)13-11(7)15/h3-5H,2H2,1H3,(H2,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.659 g/mol  logS: -3.15573  SlogP: 2.9712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480426  Sterimol/B1: 2.11568  Sterimol/B2: 3.48193  Sterimol/B3: 3.9148
  Sterimol/B4: 4.398  Sterimol/L: 12.6597 
 
 Surface and Volume Properties
  Accessible surface: 398.776  Positive charged surface: 204.282  Negative charged surface: 194.493  Volume: 196.75
  Hydrophobic surface: 281.566  Hydrophilic surface: 117.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.