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NCID-ZINC01765484

 MMsINC code: MMs02369476
Type: Neutral
Formula: C8H16O
SMILES:   OC(\C=C\CCCC)C
InChI:   InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3/b7-6+/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -2.0875  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681381  Sterimol/B1: 2.72707  Sterimol/B2: 2.86388  Sterimol/B3: 3.03928
  Sterimol/B4: 4.19359  Sterimol/L: 12.7436 
 
 Surface and Volume Properties
  Accessible surface: 371.796  Positive charged surface: 275.141  Negative charged surface: 96.6544  Volume: 156.875
  Hydrophobic surface: 259.889  Hydrophilic surface: 111.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.