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PUBCHEM-ZINC02046080

 MMsINC code: MMs02864858
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(=O)C(C)C)CC(CC)C
InChI:   InChI=1/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.65558  SlogP: 2.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905283  Sterimol/B1: 2.74172  Sterimol/B2: 3.22472  Sterimol/B3: 3.69518
  Sterimol/B4: 4.05436  Sterimol/L: 13.3058 
 
 Surface and Volume Properties
  Accessible surface: 400.577  Positive charged surface: 293.229  Negative charged surface: 107.348  Volume: 179.75
  Hydrophobic surface: 293.253  Hydrophilic surface: 107.324
 
 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.