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NCID-ZINC01694767

 MMsINC code: MMs02325912
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)=17.5789 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: 0.0718103  Sterimol/B1: 3.15318  Sterimol/B2: 3.21998  Sterimol/B3: 3.30047
  Sterimol/B4: 6.80219  Sterimol/L: 14.1109 
 
 Surface and Volume Properties
  Accessible surface: 468.688  Positive charged surface: 352.184  Negative charged surface: 116.504  Volume: 223.25
  Hydrophobic surface: 343.001  Hydrophilic surface: 125.687
 
 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.