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CHEMBLOCK-ZINC04343790

 MMsINC code: MMs00548262
Type: Neutral
Formula: C9H19NO
SMILES:   OC1CC(CN(C)C1(C)C)C
InChI:   InChI=1/C9H19NO/c1-7-5-8(11)9(2,3)10(4)6-7/h7-8,11H,5-6H2,1-4H3/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.69446  SlogP: 1.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287355  Sterimol/B1: 3.33222  Sterimol/B2: 3.58637  Sterimol/B3: 3.68109
  Sterimol/B4: 4.4812  Sterimol/L: 9.95737 
 
 Surface and Volume Properties
  Accessible surface: 352.043  Positive charged surface: 282.836  Negative charged surface: 69.2069  Volume: 176.25
  Hydrophobic surface: 260.711  Hydrophilic surface: 91.332
 
 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


MMs00548263
CHEMBLOCK-ZINC04343790