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NCID-ZINC01706975

 MMsINC code: MMs02335351
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(=O)CC(O)(CCCCCC)C)CC
InChI:   InChI=1/C12H24O3/c1-4-6-7-8-9-12(3,14)10-11(13)15-5-2/h14H,4-10H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=29.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.92237  SlogP: 2.661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0360584  Sterimol/B1: 3.17383  Sterimol/B2: 3.17986  Sterimol/B3: 3.35692
  Sterimol/B4: 3.47676  Sterimol/L: 18.3536 
 
 Surface and Volume Properties
  Accessible surface: 502.294  Positive charged surface: 386.262  Negative charged surface: 116.032  Volume: 238.5
  Hydrophobic surface: 377.828  Hydrophilic surface: 124.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.