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PUBCHEM-ZINC00610110

 MMsINC code: MMs02712209
Type: Neutral
Formula: C17H18N2O4
SMILES:   O(CC)c1ccc(NC(=O)Nc2ccc(cc2)CC(O)=O)cc1
InChI:   InChI=1/C17H18N2O4/c1-2-23-15-9-7-14(8-10-15)19-17(22)18-13-5-3-12(4-6-13)11-16(20)21/h3-10H,2,11H2,1H3,(H,20,21)(H2,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -3.66051  SlogP: 3.35637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251956  Sterimol/B1: 2.50752  Sterimol/B2: 3.28227  Sterimol/B3: 3.3076
  Sterimol/B4: 5.47885  Sterimol/L: 20.5145 
 
 Surface and Volume Properties
  Accessible surface: 589.766  Positive charged surface: 381.199  Negative charged surface: 208.567  Volume: 297
  Hydrophobic surface: 402.476  Hydrophilic surface: 187.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02712210
PUBCHEM-ZINC00610110