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ACROSORGANICS-ZINC02146723

 MMsINC code: MMs00012934
Type: Tautomer
Formula: C7H17N
SMILES:   NC(C(C)C)C(C)C
InChI:   InChI=1/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.22 g/mol  logS: -0.7434  SlogP: 1.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299218  Sterimol/B1: 2.06187  Sterimol/B2: 3.33422  Sterimol/B3: 4.16552
  Sterimol/B4: 4.85135  Sterimol/L: 9.58675 
 
 Surface and Volume Properties
  Accessible surface: 316.357  Positive charged surface: 232.879  Negative charged surface: 83.4781  Volume: 144.75
  Hydrophobic surface: 203.42  Hydrophilic surface: 112.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00012933
ACROSORGANICS-ZINC02146723