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PUBCHEM-ZINC01851479

 MMsINC code: MMs02825834
Type: Ionized
Formula: C5H15N2O2+
SMILES:   OCC(CN)(C[NH3+])CO
InChI:   InChI=1/C5H14N2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4,6-7H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.17762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.187 g/mol  logS: 1.50532  SlogP: -2.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.413808  Sterimol/B1: 2.2502  Sterimol/B2: 3.95023  Sterimol/B3: 4.03055
  Sterimol/B4: 4.28739  Sterimol/L: 9.08179 
 
 Surface and Volume Properties
  Accessible surface: 320.46  Positive charged surface: 292.445  Negative charged surface: 28.0156  Volume: 136.5
  Hydrophobic surface: 127.093  Hydrophilic surface: 193.367
 
 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:


MMs02825833
PUBCHEM-ZINC01851479