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NCID-ZINC01696898

 MMsINC code: MMs02327591
Type: Neutral
Formula: C13H26O3
SMILES:   O(C(=O)CC(O)C(CCCC)CC)CCC
InChI:   InChI=1/C13H26O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h11-12,14H,4-10H2,1-3H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=29.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -2.9987  SlogP: 2.907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0423025  Sterimol/B1: 2.83511  Sterimol/B2: 3.19507  Sterimol/B3: 3.21231
  Sterimol/B4: 5.19927  Sterimol/L: 18.3088 
 
 Surface and Volume Properties
  Accessible surface: 525.744  Positive charged surface: 388.506  Negative charged surface: 137.238  Volume: 256.625
  Hydrophobic surface: 388.526  Hydrophilic surface: 137.218
 
 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.