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NCID-ZINC01667162

 MMsINC code: MMs02303329
Type: Neutral
Formula: C9H19NO2
SMILES:   O(C(=O)C(C)(C)C)CCN(C)C
InChI:   InChI=1/C9H19NO2/c1-9(2,3)8(11)12-7-6-10(4)5/h6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -0.50927  SlogP: 1.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157308  Sterimol/B1: 3.03757  Sterimol/B2: 3.20445  Sterimol/B3: 3.92992
  Sterimol/B4: 4.10337  Sterimol/L: 12.1567 
 
 Surface and Volume Properties
  Accessible surface: 415.197  Positive charged surface: 340.863  Negative charged surface: 74.3345  Volume: 193.5
  Hydrophobic surface: 338.361  Hydrophilic surface: 76.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02303330
NCID-ZINC01667162