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ACROSORGANICS-ZINC01587801

 MMsINC code: MMs00009625
Type: Neutral
Formula: C5H13N
SMILES:   NC(CC)(C)C
InChI:   InChI=1/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.86691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.4653  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.430358  Sterimol/B1: 3.10881  Sterimol/B2: 3.19327  Sterimol/B3: 3.47218
  Sterimol/B4: 3.57281  Sterimol/L: 8.48226 
 
 Surface and Volume Properties
  Accessible surface: 275.411  Positive charged surface: 204.807  Negative charged surface: 70.6038  Volume: 110.875
  Hydrophobic surface: 169.298  Hydrophilic surface: 106.113
 
 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


MMs00009626
ACROSORGANICS-ZINC01587801