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PUBCHEM-ZINC05963452

 MMsINC code: MMs03463842
Type: Neutral
Formula: C7H18NO3+
SMILES:   O(C(O)(O)C)CC[N+](C)(C)C
InChI:   InChI=1/C7H18NO3/c1-7(9,10)11-6-5-8(2,3)4/h9-10H,5-6H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.225 g/mol  logS: 0.46526  SlogP: -0.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203842  Sterimol/B1: 2.74081  Sterimol/B2: 2.80204  Sterimol/B3: 3.76991
  Sterimol/B4: 4.62687  Sterimol/L: 10.923 
 
 Surface and Volume Properties
  Accessible surface: 362.592  Positive charged surface: 308.174  Negative charged surface: 54.4185  Volume: 172.625
  Hydrophobic surface: 214.128  Hydrophilic surface: 148.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: no related molecules available.