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PUBCHEM-ZINC05821894

 MMsINC code: MMs03400910
Type: Neutral
Formula: C11H18O4
SMILES:   O1C(CC(OC)=CC1=O)C(O)CCCC
InChI:   InChI=1/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -1.97858  SlogP: 1.3833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455105  Sterimol/B1: 2.7079  Sterimol/B2: 3.36425  Sterimol/B3: 3.47995
  Sterimol/B4: 4.75288  Sterimol/L: 15.6954 
 
 Surface and Volume Properties
  Accessible surface: 447.115  Positive charged surface: 325.013  Negative charged surface: 122.102  Volume: 214.125
  Hydrophobic surface: 324.204  Hydrophilic surface: 122.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.