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PUBCHEM-ZINC05819951

 MMsINC code: MMs03399028
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)C\C(=C/CCCCC)\C
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h7H,3-6,8H2,1-2H3,(H,11,12)/b9-7-

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Potential Energy
Epot(MMFF94)=19.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.99966  SlogP: 2.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072947  Sterimol/B1: 3.02365  Sterimol/B2: 3.44751  Sterimol/B3: 4.20772
  Sterimol/B4: 4.38486  Sterimol/L: 13.0614 
 
 Surface and Volume Properties
  Accessible surface: 419.889  Positive charged surface: 307.161  Negative charged surface: 112.729  Volume: 191.75
  Hydrophobic surface: 298.975  Hydrophilic surface: 120.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03399029
PUBCHEM-ZINC05819951