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CHEMBLOCK-ZINC02570272

 MMsINC code: MMs00532990
Type: Neutral
Formula: C7H15NO
SMILES:   OC1CC(CN(C1)C)C
InChI:   InChI=1/C7H15NO/c1-6-3-7(9)5-8(2)4-6/h6-7,9H,3-5H2,1-2H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.04004  SlogP: 0.3189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205401  Sterimol/B1: 2.78211  Sterimol/B2: 2.97796  Sterimol/B3: 3.07833
  Sterimol/B4: 5.0517  Sterimol/L: 9.62788 
 
 Surface and Volume Properties
  Accessible surface: 325.933  Positive charged surface: 282.981  Negative charged surface: 42.9518  Volume: 143.375
  Hydrophobic surface: 258.245  Hydrophilic surface: 67.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00532991
CHEMBLOCK-ZINC02570272