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ENAMINE-ZINC03231237

 MMsINC code: MMs01319222
Type: Neutral
Formula: C4H11N2O2+
SMILES:   OC(=O)C[N+](N)(C)C
InChI:   InChI=1/C4H10N2O2/c1-6(2,5)3-4(7)8/h3,5H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.144 g/mol  logS: 0.56019  SlogP: -0.9789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332095  Sterimol/B1: 2.52842  Sterimol/B2: 2.66565  Sterimol/B3: 3.90537
  Sterimol/B4: 4.11414  Sterimol/L: 9.29205 
 
 Surface and Volume Properties
  Accessible surface: 290.881  Positive charged surface: 242.147  Negative charged surface: 48.7349  Volume: 116.375
  Hydrophobic surface: 114.683  Hydrophilic surface: 176.198
 
 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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Ions/Tautomers related molecules: no related molecules available.