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COMGENEX-ZINC06774042

 MMsINC code: MMs01206045
Type: Tautomer
Formula: C14H16N2O3
SMILES:   O(C)c1ccc(-n2ncc(C(O)=O)c2C(C)C)cc1
InChI:   InChI=1/C14H16N2O3/c1-9(2)13-12(14(17)18)8-15-16(13)10-4-6-11(19-3)7-5-10/h4-9H,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.2755  SlogP: 2.7025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754424  Sterimol/B1: 2.41104  Sterimol/B2: 2.52638  Sterimol/B3: 4.7085
  Sterimol/B4: 6.55199  Sterimol/L: 15.2739 
 
 Surface and Volume Properties
  Accessible surface: 477.104  Positive charged surface: 318.15  Negative charged surface: 158.954  Volume: 250.25
  Hydrophobic surface: 337.565  Hydrophilic surface: 139.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01206044
COMGENEX-ZINC06774042