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PUBCHEM-ZINC02024003

 MMsINC code: MMs02857484
Type: Neutral
Formula: C6H12O2
SMILES:   O1C(COCC1C)C
InChI:   InChI=1/C6H12O2/c1-5-3-7-4-6(2)8-5/h5-6H,3-4H2,1-2H3/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.67908  SlogP: 0.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145379  Sterimol/B1: 2.52618  Sterimol/B2: 2.57318  Sterimol/B3: 3.1595
  Sterimol/B4: 4.59359  Sterimol/L: 9.62148 
 
 Surface and Volume Properties
  Accessible surface: 303.211  Positive charged surface: 239.014  Negative charged surface: 64.1966  Volume: 124.75
  Hydrophobic surface: 236.221  Hydrophilic surface: 66.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.