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CHEMBRIDGE-ZINC04173893

 MMsINC code: MMs00764609
Type: Neutral
Formula: C16H17NO5
SMILES:   O1C2C=CC1C(C(O)=O)C2C(=O)Nc1cc(ccc1OC)C
InChI:   InChI=1/C16H17NO5/c1-8-3-4-10(21-2)9(7-8)17-15(18)13-11-5-6-12(22-11)14(13)16(19)20/h3-7,11-14H,1-2H3,(H,17,18)(H,19,20)/t11-,12+,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.314 g/mol  logS: -2.56621  SlogP: 1.59632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097471  Sterimol/B1: 1.969  Sterimol/B2: 4.1638  Sterimol/B3: 4.24025
  Sterimol/B4: 8.87785  Sterimol/L: 13.7819 
 
 Surface and Volume Properties
  Accessible surface: 524.497  Positive charged surface: 352.799  Negative charged surface: 171.699  Volume: 279.5
  Hydrophobic surface: 343.77  Hydrophilic surface: 180.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00764610
CHEMBRIDGE-ZINC04173893