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CHEMBRIDGE-ZINC04869352

 MMsINC code: MMs00807146
Type: Neutral
Formula: C17H17NO5
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1ccc(cc1C(O)=O)C
InChI:   InChI=1/C17H17NO5/c1-10-4-6-13(12(8-10)17(20)21)18-16(19)11-5-7-14(22-2)15(9-11)23-3/h4-9H,1-3H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.325 g/mol  logS: -3.89895  SlogP: 2.96272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201027  Sterimol/B1: 2.6377  Sterimol/B2: 3.23233  Sterimol/B3: 4.40598
  Sterimol/B4: 6.46737  Sterimol/L: 16.8235 
 
 Surface and Volume Properties
  Accessible surface: 560.494  Positive charged surface: 383.872  Negative charged surface: 176.622  Volume: 291.375
  Hydrophobic surface: 429.428  Hydrophilic surface: 131.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00807147
CHEMBRIDGE-ZINC04869352