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PUBCHEM-ZINC02884866

 MMsINC code: MMs02953752
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1105 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: 0.0732946  Sterimol/B1: 2.17371  Sterimol/B2: 3.3796  Sterimol/B3: 3.7055
  Sterimol/B4: 7.06058  Sterimol/L: 14.1559 
 
 Surface and Volume Properties
  Accessible surface: 496.264  Positive charged surface: 321.383  Negative charged surface: 174.881  Volume: 264.125
  Hydrophobic surface: 357.18  Hydrophilic surface: 139.084
 
 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.