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PUBCHEM-ZINC05828676

 MMsINC code: MMs03404102
Type: Ionized
Formula: C7H19N2O3+
SMILES:   OCC([NH2+]CCC[NH3+])(C[O-])CO
InChI:   InChI=1/C7H17N2O3/c8-2-1-3-9-7(4-10,5-11)6-12/h9-11H,1-6,8H2/q-1/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: 1.33427  SlogP: -3.6643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124746  Sterimol/B1: 3.03191  Sterimol/B2: 3.99007  Sterimol/B3: 4.06443
  Sterimol/B4: 4.65765  Sterimol/L: 12.5562 
 
 Surface and Volume Properties
  Accessible surface: 394.593  Positive charged surface: 320.724  Negative charged surface: 73.8689  Volume: 181.25
  Hydrophobic surface: 176.948  Hydrophilic surface: 217.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 2
  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:


MMs03404101
PUBCHEM-ZINC05828676