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ACROSORGANICS-ZINC06037568

 MMsINC code: MMs00018814
Type: Tautomer
Formula: C7H16N+
SMILES:   [NH3+]C1CC(CCC1)C
InChI:   InChI=1/C7H15N/c1-6-3-2-4-7(8)5-6/h6-7H,2-5,8H2,1H3/p+1/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.55684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -1.24387  SlogP: 0.807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171547  Sterimol/B1: 2.52804  Sterimol/B2: 2.71625  Sterimol/B3: 3.04687
  Sterimol/B4: 5.35689  Sterimol/L: 9.53931 
 
 Surface and Volume Properties
  Accessible surface: 313.902  Positive charged surface: 275.737  Negative charged surface: 38.1649  Volume: 139.375
  Hydrophobic surface: 227.708  Hydrophilic surface: 86.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00018813
ACROSORGANICS-ZINC06037568