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PUBCHEM-ZINC06863098

 MMsINC code: MMs03881331
Type: Ionized
Formula: C20H14N3O7-
SMILES:   O=C1N(CCC(=O)[O-])C(=O)c2c1cc(NC(=O)\C=C\c1cc([N+](=O)[O-])c
cc1)cc2
InChI:   InChI=1/C20H15N3O7/c24-17(7-4-12-2-1-3-14(10-12)23(29)30)21-13-5-6-15-16(11-13)20(28)22(19(15)27)9-8-18(25)26/h1-7,10-11H,8-9H2,(H,21,24)(H,25,26)/p-1/b7-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.346 g/mol  logS: -5.33898  SlogP: 0.9827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154996  Sterimol/B1: 2.56379  Sterimol/B2: 3.56054  Sterimol/B3: 3.8465
  Sterimol/B4: 6.28615  Sterimol/L: 21.8596 
 
 Surface and Volume Properties
  Accessible surface: 664.447  Positive charged surface: 296.047  Negative charged surface: 368.401  Volume: 348.25
  Hydrophobic surface: 361.726  Hydrophilic surface: 302.721
 
 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:


MMs03881330
PUBCHEM-ZINC06863098