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NCID-ZINC01577725

 MMsINC code: MMs02235927
Type: Neutral
Formula: C9H18O
SMILES:   O=CCC(CC(C)(C)C)C
InChI:   InChI=1/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.92354  SlogP: 2.6477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232861  Sterimol/B1: 2.01853  Sterimol/B2: 3.14507  Sterimol/B3: 3.3888
  Sterimol/B4: 5.03359  Sterimol/L: 11.2913 
 
 Surface and Volume Properties
  Accessible surface: 352.437  Positive charged surface: 241.365  Negative charged surface: 111.072  Volume: 168.625
  Hydrophobic surface: 230.753  Hydrophilic surface: 121.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.