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PUBCHEM-ZINC00409220

 MMsINC code: MMs02677960
Type: Neutral
Formula: C9H12O2
SMILES:   O=C1CC2CC(=O)CC(C1)C2
InChI:   InChI=1/C9H12O2/c10-8-2-6-1-7(4-8)5-9(11)3-6/h6-7H,1-5H2/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.193 g/mol  logS: -0.74648  SlogP: 1.3347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.701339  Sterimol/B1: 2.11871  Sterimol/B2: 3.62082  Sterimol/B3: 3.62274
  Sterimol/B4: 5.46288  Sterimol/L: 7.2393 
 
 Surface and Volume Properties
  Accessible surface: 313.209  Positive charged surface: 210.695  Negative charged surface: 102.514  Volume: 148.375
  Hydrophobic surface: 244.779  Hydrophilic surface: 68.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.