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PUBCHEM-ZINC02973313

MMsINC code: MMs02970505

Type: Neutral
Formula: C15H16N2O6
SMILES:   O1CCN(CC1)c1ccc(NC(=O)\C=C\C(O)=O)cc1C(O)=O
InChI:   InChI=1/C15H16N2O6/c18-13(3-4-14(19)20)16-10-1-2-12(11(9-10)15(21)22)17-5-7-23-8-6-17/h1-4,9H,5-8H2,(H,16,18)(H,19,20)(H,21,22)/b4-3+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.301 g/mol  logS: -2.27692  SlogP: 0.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504445  Sterimol/B1: 2.50745  Sterimol/B2: 3.30388  Sterimol/B3: 4.11495
  Sterimol/B4: 7.23019  Sterimol/L: 17.785 
 
 Surface and Volume Properties
  Accessible surface: 550.333  Positive charged surface: 366.998  Negative charged surface: 183.335  Volume: 282.125
  Hydrophobic surface: 297.991  Hydrophilic surface: 252.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02970506
PUBCHEM-ZINC02973313