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NCID-ZINC01599441

 MMsINC code: MMs02252726
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(=O)CCC)CC(C(O)CCC)CC
InChI:   InChI=1/C12H24O3/c1-4-7-11(13)10(6-3)9-15-12(14)8-5-2/h10-11,13H,4-9H2,1-3H3/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=21.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.48348  SlogP: 2.5169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582396  Sterimol/B1: 2.20391  Sterimol/B2: 2.57135  Sterimol/B3: 3.92085
  Sterimol/B4: 8.53039  Sterimol/L: 15.324 
 
 Surface and Volume Properties
  Accessible surface: 500.812  Positive charged surface: 371.652  Negative charged surface: 129.16  Volume: 240.375
  Hydrophobic surface: 368.587  Hydrophilic surface: 132.225
 
 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.