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NCID-ZINC01599862

 MMsINC code: MMs02253068
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N)CC(C(C)(C)C)C
InChI:   InChI=1/C8H17NO/c1-6(5-7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H2,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.65433  SlogP: 1.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232257  Sterimol/B1: 2.09459  Sterimol/B2: 3.24265  Sterimol/B3: 3.43151
  Sterimol/B4: 5.54202  Sterimol/L: 10.6924 
 
 Surface and Volume Properties
  Accessible surface: 343.351  Positive charged surface: 238.533  Negative charged surface: 104.818  Volume: 161.75
  Hydrophobic surface: 171.903  Hydrophilic surface: 171.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.