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NCID-ZINC01766023

 MMsINC code: MMs02369731
Type: Tautomer
Formula: C10H17FN+
SMILES:   FC12CC3([NH3+])CC(C1)CC(C3)C2
InChI:   InChI=1/C10H16FN/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8H,1-6,12H2/p+1/t7-,8+,9+,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.251 g/mol  logS: -1.70445  SlogP: 1.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.598163  Sterimol/B1: 2.52046  Sterimol/B2: 3.65033  Sterimol/B3: 3.6512
  Sterimol/B4: 5.66784  Sterimol/L: 8.57885 
 
 Surface and Volume Properties
  Accessible surface: 335.91  Positive charged surface: 275.055  Negative charged surface: 60.8546  Volume: 169.75
  Hydrophobic surface: 243.492  Hydrophilic surface: 92.418
 
 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:


MMs02369730
NCID-ZINC01766023