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OTAVA-ZINC05553386

 MMsINC code: MMs02601415
Type: Neutral
Formula: C15H13ClO
SMILES:   ClC1C2C(C=CC=C2)C(c2c1cccc2)C=O
InChI:   InChI=1/C15H13ClO/c16-15-12-7-3-1-5-10(12)14(9-17)11-6-2-4-8-13(11)15/h1-10,12,14-15H/t10-,12-,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=66.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.721 g/mol  logS: -2.88814  SlogP: 3.7165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0866567  Sterimol/B1: 3.34528  Sterimol/B2: 3.60995  Sterimol/B3: 4.40093
  Sterimol/B4: 5.09257  Sterimol/L: 12.1296 
 
 Surface and Volume Properties
  Accessible surface: 422.356  Positive charged surface: 214.977  Negative charged surface: 207.379  Volume: 229.5
  Hydrophobic surface: 309.131  Hydrophilic surface: 113.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.