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IBS-ZINC04808898

 MMsINC code: MMs01894875
Type: Neutral
Formula: C21H18N2O7
SMILES:   O(CC(O)=O)c1ccc(cc1)\C=C\1/C(=O)N(c2ccc(OCC)cc2)C(=O)NC/1=O
InChI:   InChI=1/C21H18N2O7/c1-2-29-15-9-5-14(6-10-15)23-20(27)17(19(26)22-21(23)28)11-13-3-7-16(8-4-13)30-12-18(24)25/h3-11H,2,12H2,1H3,(H,24,25)(H,22,26,28)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.382 g/mol  logS: -4.95278  SlogP: 2.2151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401783  Sterimol/B1: 2.4919  Sterimol/B2: 4.32289  Sterimol/B3: 4.46993
  Sterimol/B4: 5.20209  Sterimol/L: 22.9699 
 
 Surface and Volume Properties
  Accessible surface: 677.484  Positive charged surface: 406.605  Negative charged surface: 270.879  Volume: 359.125
  Hydrophobic surface: 415.28  Hydrophilic surface: 262.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01894876
IBS-ZINC04808898