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PUBCHEM-ZINC02029680

 MMsINC code: MMs02858691
Type: Neutral
Formula: C7H18NO3+
SMILES:   OCC[N+](CCO)(CCO)C
InChI:   InChI=1/C7H18NO3/c1-8(2-5-9,3-6-10)4-7-11/h9-11H,2-7H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.225 g/mol  logS: 1.24957  SlogP: -1.5901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.437007  Sterimol/B1: 1.969  Sterimol/B2: 3.96884  Sterimol/B3: 4.57934
  Sterimol/B4: 4.81974  Sterimol/L: 8.73757 
 
 Surface and Volume Properties
  Accessible surface: 349.53  Positive charged surface: 325.761  Negative charged surface: 23.7691  Volume: 167.125
  Hydrophobic surface: 208.758  Hydrophilic surface: 140.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.