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NCID-ZINC01670141

 MMsINC code: MMs02306227
Type: Neutral
Formula: C9H16O
SMILES:   OC1(CCCCC1C)C=C
InChI:   InChI=1/C9H16O/c1-3-9(10)7-5-4-6-8(9)2/h3,8,10H,1,4-7H2,2H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.55714  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306892  Sterimol/B1: 2.31087  Sterimol/B2: 2.84057  Sterimol/B3: 3.90239
  Sterimol/B4: 5.59509  Sterimol/L: 10.2442 
 
 Surface and Volume Properties
  Accessible surface: 327.222  Positive charged surface: 229.574  Negative charged surface: 97.6479  Volume: 160
  Hydrophobic surface: 243.848  Hydrophilic surface: 83.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.