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PUBCHEM-ZINC01998502

 MMsINC code: MMs02840911
Type: Neutral
Formula: C9H21NO
SMILES:   OC(C(N(C(C)C)C)(C)C)C
InChI:   InChI=1/C9H21NO/c1-7(2)10(6)9(4,5)8(3)11/h7-8,11H,1-6H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.273 g/mol  logS: -0.92194  SlogP: 1.486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36336  Sterimol/B1: 3.02982  Sterimol/B2: 3.09044  Sterimol/B3: 3.99313
  Sterimol/B4: 4.5509  Sterimol/L: 9.67886 
 
 Surface and Volume Properties
  Accessible surface: 356.083  Positive charged surface: 254.274  Negative charged surface: 101.809  Volume: 185.5
  Hydrophobic surface: 235.056  Hydrophilic surface: 121.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02840912
PUBCHEM-ZINC01998502