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CHEMBRIDGE-ZINC04811014

 MMsINC code: MMs00789536
Type: Neutral
Formula: C16H17NO4
SMILES:   O1C2C3C(C(C(C3)C2)C(=O)Nc2cc(ccc2O)C)C1=O
InChI:   InChI=1/C16H17NO4/c1-7-2-3-11(18)10(4-7)17-15(19)13-8-5-9-12(6-8)21-16(20)14(9)13/h2-4,8-9,12-14,18H,5-6H2,1H3,(H,17,19)/t8-,9+,12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -2.62279  SlogP: 1.83672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559539  Sterimol/B1: 2.28289  Sterimol/B2: 3.56625  Sterimol/B3: 3.6023
  Sterimol/B4: 6.88357  Sterimol/L: 14.3767 
 
 Surface and Volume Properties
  Accessible surface: 497.762  Positive charged surface: 321.609  Negative charged surface: 176.153  Volume: 263.75
  Hydrophobic surface: 367.788  Hydrophilic surface: 129.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.