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PUBCHEM-ZINC05761346

 MMsINC code: MMs03374611
Type: Neutral
Formula: C10H20O2
SMILES:   O(CC(CC(C(C)C)C)C)C=O
InChI:   InChI=1/C10H20O2/c1-8(2)10(4)5-9(3)6-12-7-11/h7-10H,5-6H2,1-4H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.20184  SlogP: 2.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241283  Sterimol/B1: 1.969  Sterimol/B2: 4.05881  Sterimol/B3: 4.41045
  Sterimol/B4: 5.60898  Sterimol/L: 12.4259 
 
 Surface and Volume Properties
  Accessible surface: 410.633  Positive charged surface: 285.672  Negative charged surface: 124.961  Volume: 197.25
  Hydrophobic surface: 253.29  Hydrophilic surface: 157.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.