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PUBCHEM-ZINC05758615

 MMsINC code: MMs03372980
Type: Neutral
Formula: C10H20O
SMILES:   O=CCC(CCCC(C)C)C
InChI:   InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -3.43876  SlogP: 3.0378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102299  Sterimol/B1: 2.10712  Sterimol/B2: 2.61084  Sterimol/B3: 3.97087
  Sterimol/B4: 4.45425  Sterimol/L: 13.7489 
 
 Surface and Volume Properties
  Accessible surface: 405.303  Positive charged surface: 294.104  Negative charged surface: 111.199  Volume: 187.75
  Hydrophobic surface: 289.237  Hydrophilic surface: 116.066
 
 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.