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PUBCHEM-ZINC05735859

 MMsINC code: MMs03365762
Type: Neutral
Formula: C6H12O2
SMILES:   O1C(C)C(O)CC1C
InChI:   InChI=1/C6H12O2/c1-4-3-6(7)5(2)8-4/h4-7H,3H2,1-2H3/t4-,5+,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.53567  SlogP: 0.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21093  Sterimol/B1: 2.52614  Sterimol/B2: 2.88311  Sterimol/B3: 3.47507
  Sterimol/B4: 4.31327  Sterimol/L: 9.40714 
 
 Surface and Volume Properties
  Accessible surface: 305.812  Positive charged surface: 236.485  Negative charged surface: 69.3271  Volume: 124.75
  Hydrophobic surface: 207.797  Hydrophilic surface: 98.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.