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PUBCHEM-ZINC06910567

 MMsINC code: MMs03900486
Type: Neutral
Formula: C19H23NO7
SMILES:   O1C(=O)C(C(O)\C=C(/Nc2ccccc2OC)\C)C(O)C=C1C(OCC)=O
InChI:   InChI=1/C19H23NO7/c1-4-26-18(23)16-10-14(22)17(19(24)27-16)13(21)9-11(2)20-12-7-5-6-8-15(12)25-3/h5-10,13-14,17,20-22H,4H2,1-3H3/b11-9-/t13-,14+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.393 g/mol  logS: -3.34582  SlogP: 1.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329406  Sterimol/B1: 3.00759  Sterimol/B2: 3.25054  Sterimol/B3: 6.99442
  Sterimol/B4: 7.74075  Sterimol/L: 12.2229 
 
 Surface and Volume Properties
  Accessible surface: 571.203  Positive charged surface: 395.688  Negative charged surface: 175.515  Volume: 346
  Hydrophobic surface: 394.303  Hydrophilic surface: 176.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.