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PUBCHEM-ZINC05591568

 MMsINC code: MMs03316094
Type: Neutral
Formula: C11H22N2O3
SMILES:   O(C(=O)C(=O)NCCCN(CC)CC)CC
InChI:   InChI=1/C11H22N2O3/c1-4-13(5-2)9-7-8-12-10(14)11(15)16-6-3/h4-9H2,1-3H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -1.25257  SlogP: 0.3976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321987  Sterimol/B1: 2.11937  Sterimol/B2: 2.51836  Sterimol/B3: 3.9195
  Sterimol/B4: 6.59098  Sterimol/L: 17.0509 
 
 Surface and Volume Properties
  Accessible surface: 520.455  Positive charged surface: 387.401  Negative charged surface: 133.053  Volume: 243.375
  Hydrophobic surface: 349.236  Hydrophilic surface: 171.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03316095
PUBCHEM-ZINC05591568