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PUBCHEM-ZINC00392761

 MMsINC code: MMs02672281
Type: Neutral
Formula: C13H16O6
SMILES:   O1CCOC12CC(C13C2CCC(OC1=O)C3)C(O)=O
InChI:   InChI=1/C13H16O6/c14-10(15)8-6-13(17-3-4-18-13)9-2-1-7-5-12(8,9)11(16)19-7/h7-9H,1-6H2,(H,14,15)/t7-,8+,9-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=56.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.265 g/mol  logS: -1.20208  SlogP: 0.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264509  Sterimol/B1: 2.57009  Sterimol/B2: 2.58975  Sterimol/B3: 4.38903
  Sterimol/B4: 6.77985  Sterimol/L: 11.0351 
 
 Surface and Volume Properties
  Accessible surface: 419.421  Positive charged surface: 299.926  Negative charged surface: 119.495  Volume: 229
  Hydrophobic surface: 272.365  Hydrophilic surface: 147.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02672282
PUBCHEM-ZINC00392761