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NCID-ZINC01635514

 MMsINC code: MMs02279237
Type: Neutral
Formula: C7H17NO
SMILES:   OC(CCC(N)C)(C)C
InChI:   InChI=1/C7H17NO/c1-6(8)4-5-7(2,3)9/h6,9H,4-5,8H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.219 g/mol  logS: -0.46453  SlogP: 0.8847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166849  Sterimol/B1: 2.34145  Sterimol/B2: 2.75054  Sterimol/B3: 3.70098
  Sterimol/B4: 4.02834  Sterimol/L: 10.9807 
 
 Surface and Volume Properties
  Accessible surface: 348.956  Positive charged surface: 262.777  Negative charged surface: 86.1791  Volume: 154
  Hydrophobic surface: 198.918  Hydrophilic surface: 150.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02279238
NCID-ZINC01635514