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PUBCHEM-ZINC00082211

 MMsINC code: MMs02632011
Type: Tautomer
Formula: C15H17NO5
SMILES:   Oc1ccc(cc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C15H17NO5/c1-8(17)7-16-13(10-3-5-11(19)6-4-10)12(9(2)18)14(20)15(16)21/h3-6,8,13,17-19H,7H2,1-2H3/b12-9+/t8-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.303 g/mol  logS: -1.86478  SlogP: 1.1529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188701  Sterimol/B1: 3.23957  Sterimol/B2: 4.14592  Sterimol/B3: 4.44638
  Sterimol/B4: 7.06873  Sterimol/L: 12.8472 
 
 Surface and Volume Properties
  Accessible surface: 490.074  Positive charged surface: 313.414  Negative charged surface: 176.659  Volume: 267.875
  Hydrophobic surface: 280.116  Hydrophilic surface: 209.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02632008
PUBCHEM-ZINC00082211