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ASINEX-ZINC05003638

 MMsINC code: MMs00433145
Type: Neutral
Formula: C13H22O2
SMILES:   OC(=O)C=1CCC(CC=1)CCCCCC
InChI:   InChI=1/C13H22O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h9,11H,2-8,10H2,1H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=7.44988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -4.44968  SlogP: 3.7679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381531  Sterimol/B1: 2.60055  Sterimol/B2: 3.22445  Sterimol/B3: 3.45715
  Sterimol/B4: 4.63285  Sterimol/L: 17.0451 
 
 Surface and Volume Properties
  Accessible surface: 477.766  Positive charged surface: 353.694  Negative charged surface: 124.071  Volume: 232.25
  Hydrophobic surface: 344.928  Hydrophilic surface: 132.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00433146
ASINEX-ZINC05003638