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PUBCHEM-ZINC05829798

 MMsINC code: MMs03404776
Type: Ionized
Formula: C4H13N2O2+
SMILES:   OCC(N)C([NH3+])CO
InChI:   InChI=1/C4H12N2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2,5-6H2/p+1/t3-,4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.16 g/mol  logS: 1.45621  SlogP: -3.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24538  Sterimol/B1: 2.3542  Sterimol/B2: 2.70538  Sterimol/B3: 3.89397
  Sterimol/B4: 4.11543  Sterimol/L: 10.2602 
 
 Surface and Volume Properties
  Accessible surface: 302.672  Positive charged surface: 263.954  Negative charged surface: 38.7181  Volume: 120.75
  Hydrophobic surface: 114.305  Hydrophilic surface: 188.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03404775
PUBCHEM-ZINC05829798