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NCID-ZINC01583951

 MMsINC code: MMs02240728
Type: Neutral
Formula: C13H26O2
SMILES:   O(CC(CCCCCC)CCCC)C=O
InChI:   InChI=1/C13H26O2/c1-3-5-7-8-10-13(9-6-4-2)11-15-12-14/h12-13H,3-11H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.349 g/mol  logS: -4.7475  SlogP: 3.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462201  Sterimol/B1: 2.57723  Sterimol/B2: 3.20773  Sterimol/B3: 3.94522
  Sterimol/B4: 8.16141  Sterimol/L: 15.5609 
 
 Surface and Volume Properties
  Accessible surface: 524.989  Positive charged surface: 404.574  Negative charged surface: 120.415  Volume: 252
  Hydrophobic surface: 396.951  Hydrophilic surface: 128.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.