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PUBCHEM-ZINC02037915

 MMsINC code: MMs02862273
Type: Neutral
Formula: C11H20O3
SMILES:   O1C(OCC1CO)(C)C1CCCCC1
InChI:   InChI=1/C11H20O3/c1-11(9-5-3-2-4-6-9)13-8-10(7-12)14-11/h9-10,12H,2-8H2,1H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=41.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -2.37966  SlogP: 1.6906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132857  Sterimol/B1: 2.09804  Sterimol/B2: 2.56493  Sterimol/B3: 4.4949
  Sterimol/B4: 6.46143  Sterimol/L: 12.1772 
 
 Surface and Volume Properties
  Accessible surface: 411.457  Positive charged surface: 327.09  Negative charged surface: 84.3679  Volume: 206.375
  Hydrophobic surface: 327.971  Hydrophilic surface: 83.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.