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MAYBRIDGE-ZINC00156156

MMsINC code: MMs02143044

Type: Neutral
Formula: C17H17NO4
SMILES:   O(c1ccc(NC(=O)CCCC(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C17H17NO4/c19-16(7-4-8-17(20)21)18-13-9-11-15(12-10-13)22-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8H2,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.8914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.326 g/mol  logS: -3.33113  SlogP: 3.6723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387786  Sterimol/B1: 2.18445  Sterimol/B2: 2.84538  Sterimol/B3: 4.35765
  Sterimol/B4: 5.78508  Sterimol/L: 19.7489 
 
 Surface and Volume Properties
  Accessible surface: 562.971  Positive charged surface: 345.531  Negative charged surface: 217.44  Volume: 285.375
  Hydrophobic surface: 422.486  Hydrophilic surface: 140.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02143045
MAYBRIDGE-ZINC00156156