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CHEMBLOCK-ZINC04343930

 MMsINC code: MMs00548334
Type: Neutral
Formula: C9H19NO
SMILES:   OC1CC(CN(C1)C(C)C)C
InChI:   InChI=1/C9H19NO/c1-7(2)10-5-8(3)4-9(11)6-10/h7-9,11H,4-6H2,1-3H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.154 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: 0.188862  Sterimol/B1: 2.43428  Sterimol/B2: 3.25675  Sterimol/B3: 3.3979
  Sterimol/B4: 6.32754  Sterimol/L: 10.8714 
 
 Surface and Volume Properties
  Accessible surface: 368.798  Positive charged surface: 284.604  Negative charged surface: 84.1947  Volume: 178.125
  Hydrophobic surface: 259.042  Hydrophilic surface: 109.756
 
 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


MMs00548335
CHEMBLOCK-ZINC04343930