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PUBCHEM-ZINC03972440

 MMsINC code: MMs03086099
Type: Tautomer
Formula: C17H20N2O3
SMILES:   O=C1C2C(N=C(C)C(C(OCC)=O)C2c2[nH]ccc2)=CCC1
InChI:   InChI=1/C17H20N2O3/c1-3-22-17(21)14-10(2)19-12-6-4-8-13(20)15(12)16(14)11-7-5-9-18-11/h5-7,9,14-16,18H,3-4,8H2,1-2H3/t14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -1.53667  SlogP: 2.6151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19866  Sterimol/B1: 4.14921  Sterimol/B2: 4.62293  Sterimol/B3: 4.78127
  Sterimol/B4: 5.59251  Sterimol/L: 13.5949 
 
 Surface and Volume Properties
  Accessible surface: 523.631  Positive charged surface: 338.623  Negative charged surface: 185.008  Volume: 288.375
  Hydrophobic surface: 401.304  Hydrophilic surface: 122.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03086098
PUBCHEM-ZINC03972440