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PUBCHEM-ZINC06408831

 MMsINC code: MMs03712387
Type: Ionized
Formula: C6H13N2O2+
SMILES:   O=C(NC(C=O)C)C([NH3+])C
InChI:   InChI=1/C6H12N2O2/c1-4(3-9)8-6(10)5(2)7/h3-5H,7H2,1-2H3,(H,8,10)/p+1/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -0.11705  SlogP: -1.6796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168305  Sterimol/B1: 2.18167  Sterimol/B2: 2.78755  Sterimol/B3: 3.74193
  Sterimol/B4: 4.25095  Sterimol/L: 10.6647 
 
 Surface and Volume Properties
  Accessible surface: 350.517  Positive charged surface: 255.6  Negative charged surface: 94.9168  Volume: 148.625
  Hydrophobic surface: 151.708  Hydrophilic surface: 198.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03712386
PUBCHEM-ZINC06408831