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AURORAFEINCHEMIE-ZINC06744739

 MMsINC code: MMs00480904
Type: Ionized
Formula: C12H11ClNO2-
SMILES:   ClCCc1c2cc(ccc2[nH]c1C)C(=O)[O-]
InChI:   InChI=1/C12H12ClNO2/c1-7-9(4-5-13)10-6-8(12(15)16)2-3-11(10)14-7/h2-3,6,14H,4-5H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.678 g/mol  logS: -3.01833  SlogP: 1.62109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0538251  Sterimol/B1: 2.50518  Sterimol/B2: 2.88265  Sterimol/B3: 3.07369
  Sterimol/B4: 7.19217  Sterimol/L: 12.0781 
 
 Surface and Volume Properties
  Accessible surface: 436.831  Positive charged surface: 199.989  Negative charged surface: 231.597  Volume: 215
  Hydrophobic surface: 248.055  Hydrophilic surface: 188.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00480903
AURORAFEINCHEMIE-ZINC06744739