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AURORAFEINCHEMIE-ZINC04082362

 MMsINC code: MMs00467289
Type: Neutral
Formula: C16H26O
SMILES:   O=C1CCCCC1C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C16H26O/c1-15(2)11-8-9-16(15,3)13(10-11)12-6-4-5-7-14(12)17/h11-13H,4-10H2,1-3H3/t11-,12-,13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=111.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.383 g/mol  logS: -5.388  SlogP: 4.2081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209562  Sterimol/B1: 2.01286  Sterimol/B2: 3.79474  Sterimol/B3: 4.14745
  Sterimol/B4: 5.59279  Sterimol/L: 12.707 
 
 Surface and Volume Properties
  Accessible surface: 434.648  Positive charged surface: 320.492  Negative charged surface: 114.156  Volume: 256.5
  Hydrophobic surface: 375.106  Hydrophilic surface: 59.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.