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PUBCHEM-ZINC05356157

 MMsINC code: MMs03247041
Type: Neutral
Formula: C13H26O
SMILES:   OC(CCCCCCCCC=C)(C)C
InChI:   InChI=1/C13H26O/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4,14H,1,5-12H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.35 g/mol  logS: -4.34056  SlogP: 4.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361557  Sterimol/B1: 2.30115  Sterimol/B2: 3.2959  Sterimol/B3: 3.31677
  Sterimol/B4: 4.20038  Sterimol/L: 18.1921 
 
 Surface and Volume Properties
  Accessible surface: 509.743  Positive charged surface: 383.915  Negative charged surface: 125.828  Volume: 242.375
  Hydrophobic surface: 383.629  Hydrophilic surface: 126.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.