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PUBCHEM-ZINC05736028

 MMsINC code: MMs03365917
Type: Neutral
Formula: C7H14O2
SMILES:   O1C(C)C(O)CC1(C)C
InChI:   InChI=1/C7H14O2/c1-5-6(8)4-7(2,3)9-5/h5-6,8H,4H2,1-3H3/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.86288  SlogP: 0.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294301  Sterimol/B1: 2.63442  Sterimol/B2: 2.73129  Sterimol/B3: 4.10569
  Sterimol/B4: 4.22397  Sterimol/L: 9.03652 
 
 Surface and Volume Properties
  Accessible surface: 320.003  Positive charged surface: 231.511  Negative charged surface: 88.492  Volume: 141.375
  Hydrophobic surface: 215.667  Hydrophilic surface: 104.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.