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SIAL-ZINC05316868

 MMsINC code: MMs03929381
Type: Tautomer
Formula: C21H23NO7
SMILES:   O(C)c1ccc(OC)cc1NC(=O)CCC(=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/h4,6-8,10-12,24-25H,5,9H2,1-3H3,(H,22,26)/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -3.41915  SlogP: 3.3049  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450187  Sterimol/B1: 2.5282  Sterimol/B2: 4.16368  Sterimol/B3: 4.24564
  Sterimol/B4: 8.66409  Sterimol/L: 19.4843 
 
 Surface and Volume Properties
  Accessible surface: 708.702  Positive charged surface: 534.337  Negative charged surface: 174.365  Volume: 371
  Hydrophobic surface: 539.394  Hydrophilic surface: 169.308
 
 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