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PUBCHEM-ZINC02006787

MMsINC code: MMs02846781

Type: Ionized
Formula: C17H17N2O6-
SMILES:   O1C(=O)C(CC1C)(CC=C)C(=O)NC(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C17H18N2O6/c1-3-8-17(9-10(2)25-15(17)23)14(22)19-16(24)18-12-6-4-11(5-7-12)13(20)21/h3-7,10H,1,8-9H2,2H3,(H,20,21)(H2,18,19,22,24)/p-1/t10-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.331 g/mol  logS: -3.76743  SlogP: 0.5961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815729  Sterimol/B1: 2.44923  Sterimol/B2: 2.53811  Sterimol/B3: 5.08573
  Sterimol/B4: 8.57725  Sterimol/L: 16.9162 
 
 Surface and Volume Properties
  Accessible surface: 583.195  Positive charged surface: 300.133  Negative charged surface: 283.062  Volume: 312.125
  Hydrophobic surface: 319.178  Hydrophilic surface: 264.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02846780
PUBCHEM-ZINC02006787