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FDA-ZINC00896409

 MMsINC code: MMs01725278
Type: Ionized
Formula: C6H16NO3+
SMILES:   OCC[NH+](CCO)CCO
InChI:   InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.198 g/mol  logS: 1.14358  SlogP: -3.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224805  Sterimol/B1: 2.25607  Sterimol/B2: 3.4139  Sterimol/B3: 3.90376
  Sterimol/B4: 4.71518  Sterimol/L: 9.96752 
 
 Surface and Volume Properties
  Accessible surface: 340.64  Positive charged surface: 303.923  Negative charged surface: 36.717  Volume: 154.125
  Hydrophobic surface: 215.467  Hydrophilic surface: 125.173
 
 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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Parent related molecule:


MMs01725277
FDA-ZINC00896409