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ENAMINE-ZINC03272953

 MMsINC code: MMs01343657
Type: Neutral
Formula: C16H18N2O4
SMILES:   OC(=O)CCc1cn(nc1-c1ccc(cc1)C)CCC(O)=O
InChI:   InChI=1/C16H18N2O4/c1-11-2-4-12(5-3-11)16-13(6-7-14(19)20)10-18(17-16)9-8-15(21)22/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=26.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -2.37458  SlogP: 2.61679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859553  Sterimol/B1: 2.34042  Sterimol/B2: 3.46044  Sterimol/B3: 3.55772
  Sterimol/B4: 8.85335  Sterimol/L: 15.826 
 
 Surface and Volume Properties
  Accessible surface: 563.779  Positive charged surface: 353.405  Negative charged surface: 210.374  Volume: 288
  Hydrophobic surface: 340.434  Hydrophilic surface: 223.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01343658
ENAMINE-ZINC03272953