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ACROSORGANICS-ZINC01621822

 MMsINC code: MMs00009933
Type: Neutral
Formula: C6H10O
SMILES:   O=C1CC(CC1)C
InChI:   InChI=1/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.62506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -0.75333  SlogP: 1.3755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21432  Sterimol/B1: 2.56656  Sterimol/B2: 3.18099  Sterimol/B3: 3.52312
  Sterimol/B4: 3.5256  Sterimol/L: 8.29703 
 
 Surface and Volume Properties
  Accessible surface: 277.627  Positive charged surface: 192.681  Negative charged surface: 84.9456  Volume: 109
  Hydrophobic surface: 206.951  Hydrophilic surface: 70.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.