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NCID-ZINC05119309

 MMsINC code: MMs02442810
Type: Neutral
Formula: C9H16O
SMILES:   OC(C)(C)C=1CCCCC=1
InChI:   InChI=1/C9H16O/c1-9(2,10)8-6-4-3-5-7-8/h6,10H,3-5,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.8144  SlogP: 2.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235241  Sterimol/B1: 2.44976  Sterimol/B2: 3.11157  Sterimol/B3: 4.20175
  Sterimol/B4: 4.70925  Sterimol/L: 9.96863 
 
 Surface and Volume Properties
  Accessible surface: 343.869  Positive charged surface: 250.756  Negative charged surface: 93.1123  Volume: 161.125
  Hydrophobic surface: 264.382  Hydrophilic surface: 79.487
 
 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.