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ACROSORGANICS-ZINC02034377

 MMsINC code: MMs00012516
Type: Tautomer
Formula: C6H15N
SMILES:   NCC(CC)CC
InChI:   InChI=1/C6H15N/c1-3-6(4-2)5-7/h6H,3-5,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.66422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.193 g/mol  logS: -1.04309  SlogP: 1.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2269  Sterimol/B1: 2.57833  Sterimol/B2: 3.18665  Sterimol/B3: 3.87407
  Sterimol/B4: 4.83869  Sterimol/L: 8.88197 
 
 Surface and Volume Properties
  Accessible surface: 308.888  Positive charged surface: 243.388  Negative charged surface: 65.5  Volume: 129.5
  Hydrophobic surface: 203.424  Hydrophilic surface: 105.464
 
 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:


MMs00012515
ACROSORGANICS-ZINC02034377