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CHEMBRIDGE-ZINC02878896

MMsINC code: MMs00732762

Type: Ionized
Formula: C24H16NO5-
SMILES:   O=C1N(C(C)c2ccccc2)C(=O)c2c1cc(cc2)C(=O)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C24H17NO5/c1-14(15-5-3-2-4-6-15)25-22(27)19-12-11-18(13-20(19)23(25)28)21(26)16-7-9-17(10-8-16)24(29)30/h2-14H,1H3,(H,29,30)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.394 g/mol  logS: -6.3325  SlogP: 2.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750927  Sterimol/B1: 2.50341  Sterimol/B2: 3.22513  Sterimol/B3: 5.33732
  Sterimol/B4: 7.24614  Sterimol/L: 17.5299 
 
 Surface and Volume Properties
  Accessible surface: 656.035  Positive charged surface: 318.886  Negative charged surface: 337.149  Volume: 367.25
  Hydrophobic surface: 454.626  Hydrophilic surface: 201.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00732761
CHEMBRIDGE-ZINC02878896