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ENAMINE-ZINC03887485

 MMsINC code: MMs01528633
Type: Neutral
Formula: C11H16N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)NC12CCCCC2C
InChI:   InChI=1/C11H16N2O4/c1-7-4-2-3-5-11(7)9(16)13(6-8(14)15)10(17)12-11/h7H,2-6H2,1H3,(H,12,17)(H,14,15)/t7-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.60546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -1.70324  SlogP: 0.5717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142599  Sterimol/B1: 2.4821  Sterimol/B2: 3.83142  Sterimol/B3: 4.08865
  Sterimol/B4: 5.98323  Sterimol/L: 12.807 
 
 Surface and Volume Properties
  Accessible surface: 410.967  Positive charged surface: 273.306  Negative charged surface: 137.661  Volume: 216
  Hydrophobic surface: 224.25  Hydrophilic surface: 186.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01528634
ENAMINE-ZINC03887485