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NCID-ZINC01583994

 MMsINC code: MMs02240764
Type: Neutral
Formula: C12H22O4
SMILES:   O(C(C(OC(=O)C(C)C)C)C)C(=O)C(C)C
InChI:   InChI=1/C12H22O4/c1-7(2)11(13)15-9(5)10(6)16-12(14)8(3)4/h7-10H,1-6H3/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=26.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -1.8831  SlogP: 2.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140845  Sterimol/B1: 2.32122  Sterimol/B2: 2.81488  Sterimol/B3: 4.96581
  Sterimol/B4: 5.36462  Sterimol/L: 14.5338 
 
 Surface and Volume Properties
  Accessible surface: 489.49  Positive charged surface: 334.554  Negative charged surface: 154.937  Volume: 244.375
  Hydrophobic surface: 330.024  Hydrophilic surface: 159.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.