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NCID-ZINC01764160

 MMsINC code: MMs02368848
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1N(CC(=O)C(N)CC(C)C)C(=O)CC1
InChI:   InChI=1/C11H18N2O3/c1-7(2)5-8(12)9(14)6-13-10(15)3-4-11(13)16/h7-8H,3-6,12H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -1.53924  SlogP: 0.0779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0984292  Sterimol/B1: 2.59994  Sterimol/B2: 3.31306  Sterimol/B3: 3.79949
  Sterimol/B4: 5.36574  Sterimol/L: 13.6931 
 
 Surface and Volume Properties
  Accessible surface: 454.872  Positive charged surface: 300.494  Negative charged surface: 154.379  Volume: 223
  Hydrophobic surface: 256.121  Hydrophilic surface: 198.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02368849
NCID-ZINC01764160