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PUBCHEM-ZINC06421016

 MMsINC code: MMs03723071
Type: Neutral
Formula: C17H20N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/C)/CCCC1=O
InChI:   InChI=1/C17H20N2O4/c1-18-10-4-2-5-12(20)16(10)14(22)9-8-11-17-13(21)6-3-7-15(17)23-19-11/h16H,2-9H2,1H3/b18-10+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -1.78624  SlogP: 2.13524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500778  Sterimol/B1: 2.71044  Sterimol/B2: 3.35894  Sterimol/B3: 3.71659
  Sterimol/B4: 6.58134  Sterimol/L: 16.1285 
 
 Surface and Volume Properties
  Accessible surface: 555.002  Positive charged surface: 371.878  Negative charged surface: 183.124  Volume: 295.625
  Hydrophobic surface: 429.412  Hydrophilic surface: 125.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03723072
PUBCHEM-ZINC06421016