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NCID-ZINC01765502

 MMsINC code: MMs02369481
Type: Neutral
Formula: C9H18O
SMILES:   OC(\C=C\CCCC)CC
InChI:   InChI=1/C9H18O/c1-3-5-6-7-8-9(10)4-2/h7-10H,3-6H2,1-2H3/b8-7+/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.99131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.28927  SlogP: 2.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722998  Sterimol/B1: 2.33563  Sterimol/B2: 3.03823  Sterimol/B3: 3.48991
  Sterimol/B4: 4.42711  Sterimol/L: 13.6525 
 
 Surface and Volume Properties
  Accessible surface: 393.486  Positive charged surface: 295.496  Negative charged surface: 97.9907  Volume: 172.875
  Hydrophobic surface: 295.27  Hydrophilic surface: 98.216
 
 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.