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PUBCHEM-ZINC02034005

 MMsINC code: MMs02860368
Type: Neutral
Formula: C11H22O3
SMILES:   O(C(CCCCC)C)C(=O)CC(O)C
InChI:   InChI=1/C11H22O3/c1-4-5-6-7-10(3)14-11(13)8-9(2)12/h9-10,12H,4-8H2,1-3H3/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=10.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.40715  SlogP: 2.2693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0501243  Sterimol/B1: 2.69042  Sterimol/B2: 2.93759  Sterimol/B3: 2.99728
  Sterimol/B4: 7.03159  Sterimol/L: 14.7055 
 
 Surface and Volume Properties
  Accessible surface: 480.21  Positive charged surface: 361.47  Negative charged surface: 118.74  Volume: 225.25
  Hydrophobic surface: 346.593  Hydrophilic surface: 133.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.