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PUBCHEM-ZINC06484407

 MMsINC code: MMs03760606
Type: Neutral
Formula: C15H18N2O4
SMILES:   O(NC(Cc1c2c([nH]c1)cc(cc2C)C)C(O)=O)C(=O)C
InChI:   InChI=1/C15H18N2O4/c1-8-4-9(2)14-11(7-16-12(14)5-8)6-13(15(19)20)17-21-10(3)18/h4-5,7,13,16-17H,6H2,1-3H3,(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -2.76631  SlogP: 1.84811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626912  Sterimol/B1: 3.04105  Sterimol/B2: 3.61621  Sterimol/B3: 3.90423
  Sterimol/B4: 6.27903  Sterimol/L: 15.2176 
 
 Surface and Volume Properties
  Accessible surface: 520.226  Positive charged surface: 313.085  Negative charged surface: 202.842  Volume: 273.625
  Hydrophobic surface: 340.263  Hydrophilic surface: 179.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03760607
PUBCHEM-ZINC06484407