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SIAL-ZINC05316868

 MMsINC code: MMs03929383
Type: Tautomer
Formula: C21H23NO7
SMILES:   O(C)c1ccc(OC)cc1NC(=O)CC/C(/O)=C\C(=O)c1cc(OC)c(O)cc1
InChI:   InChI=1/C21H23NO7/c1-27-15-6-8-19(28-2)16(12-15)22-21(26)9-5-14(23)11-18(25)13-4-7-17(24)20(10-13)29-3/h4,6-8,10-12,23-24H,5,9H2,1-3H3,(H,22,26)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -3.41915  SlogP: 3.4615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107037  Sterimol/B1: 2.3674  Sterimol/B2: 3.50588  Sterimol/B3: 7.59777
  Sterimol/B4: 8.90878  Sterimol/L: 17.5418 
 
 Surface and Volume Properties
  Accessible surface: 696.693  Positive charged surface: 504.029  Negative charged surface: 192.664  Volume: 370.375
  Hydrophobic surface: 525.648  Hydrophilic surface: 171.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs03929379
SIAL-ZINC05316868