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PUBCHEM-ZINC00798324

 MMsINC code: MMs02738407
Type: Neutral
Formula: C17H22N2O4
SMILES:   O(CC(=O)N)c1cc2c(n(C(C)C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C17H22N2O4/c1-5-22-17(21)16-11(4)19(10(2)3)14-7-6-12(8-13(14)16)23-9-15(18)20/h6-8,10H,5,9H2,1-4H3,(H2,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.57448  SlogP: 2.66692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715685  Sterimol/B1: 2.38776  Sterimol/B2: 2.72827  Sterimol/B3: 4.79112
  Sterimol/B4: 10.8798  Sterimol/L: 14.9356 
 
 Surface and Volume Properties
  Accessible surface: 599.427  Positive charged surface: 384.045  Negative charged surface: 209.806  Volume: 313.25
  Hydrophobic surface: 378.315  Hydrophilic surface: 221.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.