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CHEMBLOCK-ZINC04343859

 MMsINC code: MMs00548292
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CC(CN(C)C1C)C
InChI:   InChI=1/C8H17NO/c1-6-4-8(10)7(2)9(3)5-6/h6-8,10H,4-5H2,1-3H3/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269637  Sterimol/B1: 2.89836  Sterimol/B2: 2.90836  Sterimol/B3: 3.56221
  Sterimol/B4: 5.88456  Sterimol/L: 9.54074 
 
 Surface and Volume Properties
  Accessible surface: 338.299  Positive charged surface: 278.401  Negative charged surface: 59.8976  Volume: 161.125
  Hydrophobic surface: 252.74  Hydrophilic surface: 85.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00548293
CHEMBLOCK-ZINC04343859