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OAKWOOD-ZINC04255651

 MMsINC code: MMs02550328
Type: Neutral
Formula: C9H9ClOS
SMILES:   ClC(Sc1cc(cc(c1)C)C)=O
InChI:   InChI=1/C9H9ClOS/c1-6-3-7(2)5-8(4-6)12-9(10)11/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.689 g/mol  logS: -4.56267  SlogP: 3.75434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090084  Sterimol/B1: 2.18475  Sterimol/B2: 3.06573  Sterimol/B3: 3.40777
  Sterimol/B4: 7.29205  Sterimol/L: 11.4596 
 
 Surface and Volume Properties
  Accessible surface: 394.609  Positive charged surface: 167.612  Negative charged surface: 226.997  Volume: 181.875
  Hydrophobic surface: 246.422  Hydrophilic surface: 148.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.