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AURORAFEINCHEMIE-ZINC06744739

 MMsINC code: MMs00480903
Type: Neutral
Formula: C12H12ClNO2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.686 g/mol  logS: -2.75788  SlogP: 2.95579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0452251  Sterimol/B1: 2.5103  Sterimol/B2: 3.04609  Sterimol/B3: 3.24051
  Sterimol/B4: 7.04629  Sterimol/L: 12.3951 
 
 Surface and Volume Properties
  Accessible surface: 439.613  Positive charged surface: 229.742  Negative charged surface: 204.876  Volume: 216.625
  Hydrophobic surface: 244.039  Hydrophilic surface: 195.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00480904
AURORAFEINCHEMIE-ZINC06744739