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PUBCHEM-ZINC06020658

 MMsINC code: MMs03495766
Type: Neutral
Formula: C10H20O2
SMILES:   OC(C(C)=C)CCC(CCO)C
InChI:   InChI=1/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h9-12H,1,4-7H2,2-3H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.02094  SlogP: 1.7221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991102  Sterimol/B1: 2.02308  Sterimol/B2: 3.00845  Sterimol/B3: 3.69535
  Sterimol/B4: 5.08183  Sterimol/L: 13.8793 
 
 Surface and Volume Properties
  Accessible surface: 422.336  Positive charged surface: 299.667  Negative charged surface: 122.669  Volume: 197.125
  Hydrophobic surface: 273.196  Hydrophilic surface: 149.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.