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OTAVA-ZINC01992780

 MMsINC code: MMs02579042
Type: Ionized
Formula: C25H20NO4-
SMILES:   O1c2c(cc(OCC)cc2)/C(=N\c2cc(ccc2)C(=O)[O-])/C=C1c1ccc(cc1)C
InChI:   InChI=1/C25H21NO4/c1-3-29-20-11-12-23-21(14-20)22(26-19-6-4-5-18(13-19)25(27)28)15-24(30-23)17-9-7-16(2)8-10-17/h4-15H,3H2,1-2H3,(H,27,28)/p-1/b26-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.438 g/mol  logS: -7.54848  SlogP: 4.31152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646845  Sterimol/B1: 4.14093  Sterimol/B2: 4.89916  Sterimol/B3: 5.46621
  Sterimol/B4: 8.63944  Sterimol/L: 18.3811 
 
 Surface and Volume Properties
  Accessible surface: 710.748  Positive charged surface: 408.856  Negative charged surface: 301.892  Volume: 388
  Hydrophobic surface: 582.175  Hydrophilic surface: 128.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02579041
OTAVA-ZINC01992780