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NCID-ZINC01706103

MMsINC code: MMs02334520

Type: Neutral
Formula: C16H15NO4
SMILES:   OC(C(NC(=O)c1ccccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C16H15NO4/c18-14(11-7-3-1-4-8-11)13(16(20)21)17-15(19)12-9-5-2-6-10-12/h1-10,13-14,18H,(H,17,19)(H,20,21)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.299 g/mol  logS: -3.09221  SlogP: 1.6987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851769  Sterimol/B1: 3.47702  Sterimol/B2: 3.52872  Sterimol/B3: 3.7102
  Sterimol/B4: 4.35302  Sterimol/L: 16.447 
 
 Surface and Volume Properties
  Accessible surface: 510.066  Positive charged surface: 269.384  Negative charged surface: 240.682  Volume: 264.5
  Hydrophobic surface: 378.015  Hydrophilic surface: 132.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02334521
NCID-ZINC01706103