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CHEMBLOCK-ZINC04343929

 MMsINC code: MMs00548332
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CC(CN(C1)CC)C
InChI:   InChI=1/C8H17NO/c1-3-9-5-7(2)4-8(10)6-9/h7-8,10H,3-6H2,1-2H3/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=21.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123882  Sterimol/B1: 2.66081  Sterimol/B2: 3.22883  Sterimol/B3: 3.26521
  Sterimol/B4: 5.34476  Sterimol/L: 10.8792 
 
 Surface and Volume Properties
  Accessible surface: 350.871  Positive charged surface: 282.204  Negative charged surface: 68.6668  Volume: 161.375
  Hydrophobic surface: 257.78  Hydrophilic surface: 93.091
 
 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


MMs00548333
CHEMBLOCK-ZINC04343929