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PUBCHEM-ZINC04773341

 MMsINC code: MMs03168960
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)CC(O)(CC)CC)CC
InChI:   InChI=1/C9H18O3/c1-4-9(11,5-2)7-8(10)12-6-3/h11H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.06326  SlogP: 1.4907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877705  Sterimol/B1: 2.07249  Sterimol/B2: 3.08487  Sterimol/B3: 3.26465
  Sterimol/B4: 6.78166  Sterimol/L: 12.1627 
 
 Surface and Volume Properties
  Accessible surface: 400.976  Positive charged surface: 296.343  Negative charged surface: 104.633  Volume: 186.125
  Hydrophobic surface: 285.792  Hydrophilic surface: 115.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.