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PUBCHEM-ZINC05820934

 MMsINC code: MMs03399951
Type: Neutral
Formula: C19H34O4
SMILES:   O1C(CCCCC)C1C(O)\C=C\CCCCCCCC(OC)=O
InChI:   InChI=1/C19H34O4/c1-3-4-10-14-17-19(23-17)16(20)13-11-8-6-5-7-9-12-15-18(21)22-2/h11,13,16-17,19-20H,3-10,12,14-15H2,1-2H3/b13-11+/t16-,17+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.477 g/mol  logS: -5.00805  SlogP: 4.1549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0146693  Sterimol/B1: 2.11774  Sterimol/B2: 3.03668  Sterimol/B3: 3.35786
  Sterimol/B4: 8.86117  Sterimol/L: 25.039 
 
 Surface and Volume Properties
  Accessible surface: 732.819  Positive charged surface: 570.835  Negative charged surface: 161.984  Volume: 362.375
  Hydrophobic surface: 589.388  Hydrophilic surface: 143.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.