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NCID-ZINC05641477

 MMsINC code: MMs02482309
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-/m1/s1

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Potential Energy
Epot(MMFF94)=128.692 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: 0.214362  Sterimol/B1: 2.22208  Sterimol/B2: 3.7151  Sterimol/B3: 4.38354
  Sterimol/B4: 5.4047  Sterimol/L: 12.16 
 
 Surface and Volume Properties
  Accessible surface: 415.079  Positive charged surface: 319.504  Negative charged surface: 95.5746  Volume: 228
  Hydrophobic surface: 320.447  Hydrophilic surface: 94.632
 
 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.