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NCID-ZINC01691050

 MMsINC code: MMs02323203
Type: Neutral
Formula: C8H14O
SMILES:   OC1(CCCCC1)C=C
InChI:   InChI=1/C8H14O/c1-2-8(9)6-4-3-5-7-8/h2,9H,1,3-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.35537  SlogP: 1.8676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237439  Sterimol/B1: 3.09809  Sterimol/B2: 3.28983  Sterimol/B3: 3.58328
  Sterimol/B4: 3.68535  Sterimol/L: 10.2885 
 
 Surface and Volume Properties
  Accessible surface: 318.448  Positive charged surface: 229.272  Negative charged surface: 89.1763  Volume: 144.375
  Hydrophobic surface: 250.898  Hydrophilic surface: 67.55
 
 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.