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CHEMBLOCK-ZINC02522366

 MMsINC code: MMs00532802
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9814 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: 0.153509  Sterimol/B1: 2.46323  Sterimol/B2: 3.14041  Sterimol/B3: 3.19299
  Sterimol/B4: 5.82499  Sterimol/L: 10.74 
 
 Surface and Volume Properties
  Accessible surface: 370.023  Positive charged surface: 290.835  Negative charged surface: 79.1878  Volume: 177.25
  Hydrophobic surface: 269.071  Hydrophilic surface: 100.952
 
 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


MMs00532803
CHEMBLOCK-ZINC02522366