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NCID-ZINC01687114

 MMsINC code: MMs02319827
Type: Neutral
Formula: C11H22O2
SMILES:   OC(C(CCCC)CC)CC(=O)C
InChI:   InChI=1/C11H22O2/c1-4-6-7-10(5-2)11(13)8-9(3)12/h10-11,13H,4-8H2,1-3H3/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=31.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.40026  SlogP: 2.5428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0801639  Sterimol/B1: 2.47637  Sterimol/B2: 3.51338  Sterimol/B3: 3.61261
  Sterimol/B4: 4.9982  Sterimol/L: 14.6495 
 
 Surface and Volume Properties
  Accessible surface: 436.76  Positive charged surface: 306.524  Negative charged surface: 130.236  Volume: 212.125
  Hydrophobic surface: 325.582  Hydrophilic surface: 111.178
 
 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.