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RSCI-ZINC00163712

 MMsINC code: MMs03911566
Type: Neutral
Formula: C7H12O2
SMILES:   OC1C2CC(CC2)C1O
InChI:   InChI=1/C7H12O2/c8-6-4-1-2-5(3-4)7(6)9/h4-9H,1-3H2/t4-,5+,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.24111  SlogP: 0.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.524802  Sterimol/B1: 2.76913  Sterimol/B2: 3.43523  Sterimol/B3: 3.61114
  Sterimol/B4: 4.67585  Sterimol/L: 8.25826 
 
 Surface and Volume Properties
  Accessible surface: 297.463  Positive charged surface: 228.772  Negative charged surface: 68.691  Volume: 128.75
  Hydrophobic surface: 208.29  Hydrophilic surface: 89.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.