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NCID-ZINC01694768

 MMsINC code: MMs02325913
Type: Neutral
Formula: C11H22O3
SMILES:   O(C(=O)C(C(O)C)CCCCC)CC
InChI:   InChI=1/C11H22O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h9-10,12H,4-8H2,1-3H3/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=22.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.59516  SlogP: 2.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533861  Sterimol/B1: 3.03311  Sterimol/B2: 3.19904  Sterimol/B3: 3.45205
  Sterimol/B4: 5.05362  Sterimol/L: 15.7977 
 
 Surface and Volume Properties
  Accessible surface: 461.366  Positive charged surface: 347.16  Negative charged surface: 114.206  Volume: 221.125
  Hydrophobic surface: 337.432  Hydrophilic surface: 123.934
 
 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.