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PUBCHEM-ZINC05854528

 MMsINC code: MMs03418861
Type: Neutral
Formula: C11H18N2O3
SMILES:   O(C(=O)C(=O)N1C2CCC1CN(C2)C)CC
InChI:   InChI=1/C11H18N2O3/c1-3-16-11(15)10(14)13-8-4-5-9(13)7-12(2)6-8/h8-9H,3-7H2,1-2H3/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -0.99161  SlogP: -0.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125604  Sterimol/B1: 3.41092  Sterimol/B2: 3.80454  Sterimol/B3: 3.85599
  Sterimol/B4: 4.84993  Sterimol/L: 13.9159 
 
 Surface and Volume Properties
  Accessible surface: 452.726  Positive charged surface: 358.123  Negative charged surface: 94.603  Volume: 220.375
  Hydrophobic surface: 355.956  Hydrophilic surface: 96.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03418862
PUBCHEM-ZINC05854528