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NCID-ZINC01639998

 MMsINC code: MMs02282123
Type: Neutral
Formula: C7H15NO2
SMILES:   O1CC(NC1OCC)(C)C
InChI:   InChI=1/C7H15NO2/c1-4-9-6-8-7(2,3)5-10-6/h6,8H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.03019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.20972  SlogP: 0.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160293  Sterimol/B1: 2.98321  Sterimol/B2: 3.44097  Sterimol/B3: 3.80133
  Sterimol/B4: 3.96919  Sterimol/L: 10.9292 
 
 Surface and Volume Properties
  Accessible surface: 347.49  Positive charged surface: 266.067  Negative charged surface: 81.4228  Volume: 154.5
  Hydrophobic surface: 241.416  Hydrophilic surface: 106.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.