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CHEMDIV-ZINC06749989

 MMsINC code: MMs01012746
Type: Neutral
Formula: C15H16N2O4
SMILES:   OC(=O)c1n(c2c(cc(cc2)C)c1NC(=O)C)CC(=O)C
InChI:   InChI=1/C15H16N2O4/c1-8-4-5-12-11(6-8)13(16-10(3)19)14(15(20)21)17(12)7-9(2)18/h4-6H,7H2,1-3H3,(H,16,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.71319  SlogP: 2.46172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474803  Sterimol/B1: 2.44607  Sterimol/B2: 2.93643  Sterimol/B3: 3.23888
  Sterimol/B4: 8.7322  Sterimol/L: 13.1768 
 
 Surface and Volume Properties
  Accessible surface: 509.232  Positive charged surface: 310.337  Negative charged surface: 193.757  Volume: 268
  Hydrophobic surface: 365.554  Hydrophilic surface: 143.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01012747
CHEMDIV-ZINC06749989