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PUBCHEM-ZINC01850311

 MMsINC code: MMs02825489
Type: Neutral
Formula: C9H18O2
SMILES:   OCC(C(=O)C)CCCCC
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-9(7-10)8(2)11/h9-10H,3-7H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.58494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.87128  SlogP: 1.7642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658888  Sterimol/B1: 2.96161  Sterimol/B2: 3.24332  Sterimol/B3: 3.80509
  Sterimol/B4: 4.3815  Sterimol/L: 12.9259 
 
 Surface and Volume Properties
  Accessible surface: 399.489  Positive charged surface: 304.726  Negative charged surface: 94.7637  Volume: 179.625
  Hydrophobic surface: 307.674  Hydrophilic surface: 91.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.