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NCID-ZINC01599452

 MMsINC code: MMs02252736
Type: Neutral
Formula: C13H20O3
SMILES:   O1CC(COC1c1occc1)(CCC)CC
InChI:   InChI=1/C13H20O3/c1-3-7-13(4-2)9-15-12(16-10-13)11-6-5-8-14-11/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-,13+

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Potential Energy
Epot(MMFF94)=48.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.3 g/mol  logS: -3.57583  SlogP: 3.617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13943  Sterimol/B1: 1.97958  Sterimol/B2: 3.29463  Sterimol/B3: 3.8991
  Sterimol/B4: 7.77651  Sterimol/L: 12.4194 
 
 Surface and Volume Properties
  Accessible surface: 454.941  Positive charged surface: 299.769  Negative charged surface: 155.172  Volume: 232.25
  Hydrophobic surface: 385.998  Hydrophilic surface: 68.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.