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PUBCHEM-ZINC05829406

 MMsINC code: MMs03404555
Type: Neutral
Formula: C4H10NO2-
SMILES:   OCC[N-]CCO
InChI:   InChI=1/C4H10NO2/c6-3-1-5-2-4-7/h6-7H,1-4H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.129 g/mol  logS: 1.02321  SlogP: -0.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107891  Sterimol/B1: 2.11453  Sterimol/B2: 2.52964  Sterimol/B3: 2.82998
  Sterimol/B4: 3.54209  Sterimol/L: 9.58404 
 
 Surface and Volume Properties
  Accessible surface: 302.33  Positive charged surface: 240.687  Negative charged surface: 61.6434  Volume: 109.5
  Hydrophobic surface: 189.699  Hydrophilic surface: 112.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 0
  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.