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PUBCHEM-ZINC05821378

 MMsINC code: MMs03400431
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)CCC(O)C)CCCC
InChI:   InChI=1/C9H18O3/c1-3-4-7-12-9(11)6-5-8(2)10/h8,10H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.34148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.25127  SlogP: 1.4907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347496  Sterimol/B1: 2.70881  Sterimol/B2: 2.96493  Sterimol/B3: 2.97628
  Sterimol/B4: 3.4666  Sterimol/L: 15.8608 
 
 Surface and Volume Properties
  Accessible surface: 431.299  Positive charged surface: 320.629  Negative charged surface: 110.67  Volume: 187.875
  Hydrophobic surface: 304.826  Hydrophilic surface: 126.473
 
 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.