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PUBCHEM-ZINC06201934

 MMsINC code: MMs03609487
Type: Neutral
Formula: C15H18N2O3
SMILES:   O=C1CC(CC(Nc2cc(ccc2N)C(O)=O)=C1)(C)C
InChI:   InChI=1/C15H18N2O3/c1-15(2)7-10(6-11(18)8-15)17-13-5-9(14(19)20)3-4-12(13)16/h3-6,17H,7-8,16H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.91923  SlogP: 2.6519  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13928  Sterimol/B1: 3.12046  Sterimol/B2: 3.99672  Sterimol/B3: 5.5406
  Sterimol/B4: 6.39261  Sterimol/L: 12.4466 
 
 Surface and Volume Properties
  Accessible surface: 493.777  Positive charged surface: 309.198  Negative charged surface: 184.579  Volume: 261.875
  Hydrophobic surface: 256.655  Hydrophilic surface: 237.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03609488
PUBCHEM-ZINC06201934