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PUBCHEM-ZINC05822319

 MMsINC code: MMs03401287
Type: Ionized
Formula: C21H17N2O5-
SMILES:   O=C\1N(c2ccc(cc2)C(C)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C21H18N2O5/c1-12(2)14-7-9-16(10-8-14)23-19(25)17(18(24)22-21(23)28)11-13-3-5-15(6-4-13)20(26)27/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/p-1/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.376 g/mol  logS: -6.26318  SlogP: 1.8399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771203  Sterimol/B1: 2.37386  Sterimol/B2: 4.94  Sterimol/B3: 5.36276
  Sterimol/B4: 7.80918  Sterimol/L: 14.0384 
 
 Surface and Volume Properties
  Accessible surface: 625.815  Positive charged surface: 341.474  Negative charged surface: 284.341  Volume: 345.125
  Hydrophobic surface: 362.77  Hydrophilic surface: 263.045
 
 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:


MMs03401286
PUBCHEM-ZINC05822319