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PUBCHEM-ZINC05688968

 MMsINC code: MMs03349324
Type: Neutral
Formula: C9H20N2O3
SMILES:   O(CCN(C)C)C(OCCN(C)C)=O
InChI:   InChI=1/C9H20N2O3/c1-10(2)5-7-13-9(12)14-8-6-11(3)4/h5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.27 g/mol  logS: 0.12869  SlogP: 0.2628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748669  Sterimol/B1: 2.38491  Sterimol/B2: 3.66791  Sterimol/B3: 4.21192
  Sterimol/B4: 4.64648  Sterimol/L: 14.1398 
 
 Surface and Volume Properties
  Accessible surface: 474.497  Positive charged surface: 434.515  Negative charged surface: 39.9819  Volume: 213.875
  Hydrophobic surface: 415.77  Hydrophilic surface: 58.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs03349325
PUBCHEM-ZINC05688968