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NCID-ZINC00405106

 MMsINC code: MMs02216730
Type: Neutral
Formula: C5H13NO
SMILES:   OCC(NC)(C)C
InChI:   InChI=1/C5H13NO/c1-5(2,4-7)6-3/h6-7H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.19064  SlogP: -0.0233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347592  Sterimol/B1: 2.03867  Sterimol/B2: 3.18337  Sterimol/B3: 3.35816
  Sterimol/B4: 4.83282  Sterimol/L: 9.26957 
 
 Surface and Volume Properties
  Accessible surface: 289.029  Positive charged surface: 238.072  Negative charged surface: 50.9576  Volume: 119.25
  Hydrophobic surface: 188.947  Hydrophilic surface: 100.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02216731
NCID-ZINC00405106