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NCID-ZINC01627019

 MMsINC code: MMs02273355
Type: Neutral
Formula: C11H18O3
SMILES:   O(C(=O)CC(C(C)=C)CCC(=O)C)C
InChI:   InChI=1/C11H18O3/c1-8(2)10(6-5-9(3)12)7-11(13)14-4/h10H,1,5-7H2,2-4H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=31.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.51304  SlogP: 2.111  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112544  Sterimol/B1: 2.15451  Sterimol/B2: 2.69033  Sterimol/B3: 4.90171
  Sterimol/B4: 5.34676  Sterimol/L: 14.3701 
 
 Surface and Volume Properties
  Accessible surface: 444.89  Positive charged surface: 318.497  Negative charged surface: 126.393  Volume: 211.875
  Hydrophobic surface: 354.933  Hydrophilic surface: 89.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.