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ACROSORGANICS-ZINC01693942

 MMsINC code: MMs00011233
Type: Neutral
Formula: C7H10O
SMILES:   O=C1C2CC(C1)CC2
InChI:   InChI=1/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -0.85306  SlogP: 1.3755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.708055  Sterimol/B1: 2.56094  Sterimol/B2: 2.67949  Sterimol/B3: 4.05584
  Sterimol/B4: 4.60535  Sterimol/L: 7.52816 
 
 Surface and Volume Properties
  Accessible surface: 279.069  Positive charged surface: 190.118  Negative charged surface: 88.9506  Volume: 115.75
  Hydrophobic surface: 233.359  Hydrophilic surface: 45.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.