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CHEMDIV-ZINC06727623

 MMsINC code: MMs01002586
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H22N2O4/c1-13-7-14(2)9-16(8-13)27-12-20(24)23-19(21(25)26)10-15-11-22-18-6-4-3-5-17(15)18/h3-9,11,19,22H,10,12H2,1-2H3,(H,23,24)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.67078  SlogP: 2.97561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113348  Sterimol/B1: 2.4426  Sterimol/B2: 4.44967  Sterimol/B3: 5.93922
  Sterimol/B4: 8.15917  Sterimol/L: 15.8441 
 
 Surface and Volume Properties
  Accessible surface: 648.344  Positive charged surface: 385.269  Negative charged surface: 259.805  Volume: 353.25
  Hydrophobic surface: 476.356  Hydrophilic surface: 171.988
 
 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


MMs01002587
CHEMDIV-ZINC06727623