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NCID-ZINC05641474

 MMsINC code: MMs02482307
Type: Neutral
Formula: C13H20O4
SMILES:   O1CCOC12CC(=O)C1CCC(O)C1(CC2)C
InChI:   InChI=1/C13H20O4/c1-12-4-5-13(16-6-7-17-13)8-10(14)9(12)2-3-11(12)15/h9,11,15H,2-8H2,1H3/t9-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=226.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -1.23069  SlogP: 1.2597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30744  Sterimol/B1: 2.44238  Sterimol/B2: 2.72834  Sterimol/B3: 5.40829
  Sterimol/B4: 5.60345  Sterimol/L: 10.6834 
 
 Surface and Volume Properties
  Accessible surface: 400.028  Positive charged surface: 297.802  Negative charged surface: 102.226  Volume: 224.5
  Hydrophobic surface: 302.581  Hydrophilic surface: 97.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.