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CHEMDIV-ZINC00956373

 MMsINC code: MMs00860327
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cccc(C)c1C
InChI:   InChI=1/C21H22N2O4/c1-13-6-5-9-19(14(13)2)27-12-20(24)23-18(21(25)26)10-15-11-22-17-8-4-3-7-16(15)17/h3-9,11,18,22H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.35733  SlogP: 2.97561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107467  Sterimol/B1: 3.33805  Sterimol/B2: 4.62584  Sterimol/B3: 6.32689
  Sterimol/B4: 6.51184  Sterimol/L: 15.8037 
 
 Surface and Volume Properties
  Accessible surface: 638.726  Positive charged surface: 376.995  Negative charged surface: 258.371  Volume: 353.875
  Hydrophobic surface: 473.988  Hydrophilic surface: 164.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00860328
CHEMDIV-ZINC00956373