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PUBCHEM-ZINC02046475

 MMsINC code: MMs02865022
Type: Neutral
Formula: C11H22O3
SMILES:   O(C(=O)CC(O)(CCCC(C)C)C)C
InChI:   InChI=1/C11H22O3/c1-9(2)6-5-7-11(3,13)8-10(12)14-4/h9,13H,5-8H2,1-4H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=30.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.59516  SlogP: 2.1268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683067  Sterimol/B1: 2.42965  Sterimol/B2: 2.84032  Sterimol/B3: 3.53457
  Sterimol/B4: 6.67373  Sterimol/L: 14.0259 
 
 Surface and Volume Properties
  Accessible surface: 454.284  Positive charged surface: 348.739  Negative charged surface: 105.546  Volume: 221.25
  Hydrophobic surface: 339.939  Hydrophilic surface: 114.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.