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ACROSORGANICS-ZINC04789979

 MMsINC code: MMs00018590
Type: Neutral
Formula: C4H11N
SMILES:   NC(C)(C)C
InChI:   InChI=1/C4H11N/c1-4(2,3)5/h5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.542296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.139 g/mol  logS: -0.26353  SlogP: 0.7436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.764907  Sterimol/B1: 2.37614  Sterimol/B2: 3.32618  Sterimol/B3: 3.56207
  Sterimol/B4: 4.07219  Sterimol/L: 7.24508 
 
 Surface and Volume Properties
  Accessible surface: 254.869  Positive charged surface: 183.785  Negative charged surface: 71.0837  Volume: 94.875
  Hydrophobic surface: 143.335  Hydrophilic surface: 111.534
 
 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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Ions/Tautomers related molecules


MMs00018591
ACROSORGANICS-ZINC04789979