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PUBCHEM-ZINC01998504

 MMsINC code: MMs02840913
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.669 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: 0.324918  Sterimol/B1: 2.21427  Sterimol/B2: 3.41436  Sterimol/B3: 3.48213
  Sterimol/B4: 5.6947  Sterimol/L: 9.35474 
 
 Surface and Volume Properties
  Accessible surface: 348.444  Positive charged surface: 249.688  Negative charged surface: 98.7562  Volume: 179.375
  Hydrophobic surface: 242.229  Hydrophilic surface: 106.215
 
 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


MMs02840914
PUBCHEM-ZINC01998504