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NCID-ZINC01583993

 MMsINC code: MMs02240763
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+

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Potential Energy
Epot(MMFF94)=25.5815 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: 0.0705127  Sterimol/B1: 2.16304  Sterimol/B2: 3.59295  Sterimol/B3: 4.49959
  Sterimol/B4: 4.80907  Sterimol/L: 15.6638 
 
 Surface and Volume Properties
  Accessible surface: 489.753  Positive charged surface: 336.583  Negative charged surface: 153.169  Volume: 243.625
  Hydrophobic surface: 331.698  Hydrophilic surface: 158.055
 
 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.