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NCID-ZINC01717263

 MMsINC code: MMs02342757
Type: Neutral
Formula: C9H21NO
SMILES:   OC(CNC(CC(C)C)C)C
InChI:   InChI=1/C9H21NO/c1-7(2)5-8(3)10-6-9(4)11/h7-11H,5-6H2,1-4H3/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -1.36878  SlogP: 1.3914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144866  Sterimol/B1: 1.99151  Sterimol/B2: 2.5425  Sterimol/B3: 4.72746
  Sterimol/B4: 5.61433  Sterimol/L: 11.9745 
 
 Surface and Volume Properties
  Accessible surface: 403.015  Positive charged surface: 296.84  Negative charged surface: 106.175  Volume: 189.625
  Hydrophobic surface: 269.921  Hydrophilic surface: 133.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02342758
NCID-ZINC01717263