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IBS-ZINC04935393

 MMsINC code: MMs01907856
Type: Ionized
Formula: C21H17N2O5-
SMILES:   O=C\1N(c2c(cc(cc2C)C)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C21H18N2O5/c1-11-8-12(2)17(13(3)9-11)23-19(25)16(18(24)22-21(23)28)10-14-4-6-15(7-5-14)20(26)27/h4-10H,1-3H3,(H,26,27)(H,22,24,28)/p-1/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.376 g/mol  logS: -5.55368  SlogP: 1.64176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131174  Sterimol/B1: 2.75123  Sterimol/B2: 3.81725  Sterimol/B3: 4.65641
  Sterimol/B4: 8.98376  Sterimol/L: 15.7265 
 
 Surface and Volume Properties
  Accessible surface: 611.016  Positive charged surface: 312.182  Negative charged surface: 298.834  Volume: 347.125
  Hydrophobic surface: 400.379  Hydrophilic surface: 210.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01907855
IBS-ZINC04935393