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IBS-ZINC05027058

MMsINC code: MMs01915703

Type: Ionized
Formula: C24H16NO5-
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(C1=O)c1cc(ccc1)C(=O)[O-])c1ccccc
1
InChI:   InChI=1/C24H17NO5/c26-21(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)25(23(28)22(19)27)18-13-7-12-17(14-18)24(29)30/h1-14,20,26H,(H,29,30)/p-1/b21-19+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.394 g/mol  logS: -5.91631  SlogP: 2.7719  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122914  Sterimol/B1: 2.52098  Sterimol/B2: 3.38992  Sterimol/B3: 4.50925
  Sterimol/B4: 9.91223  Sterimol/L: 17.2594 
 
 Surface and Volume Properties
  Accessible surface: 637.999  Positive charged surface: 312.026  Negative charged surface: 325.973  Volume: 369.875
  Hydrophobic surface: 454.109  Hydrophilic surface: 183.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01915695
IBS-ZINC05027058