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PUBCHEM-ZINC03734377

 MMsINC code: MMs03062877
Type: Ionized
Formula: C11H14F2N+
SMILES:   Fc1cc(F)ccc1C1[NH2+]CCC1C
InChI:   InChI=1/C11H13F2N/c1-7-4-5-14-11(7)9-3-2-8(12)6-10(9)13/h2-3,6-7,11,14H,4-5H2,1H3/p+1/t7-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.236 g/mol  logS: -2.4451  SlogP: 1.7046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257308  Sterimol/B1: 2.19892  Sterimol/B2: 2.38194  Sterimol/B3: 4.45575
  Sterimol/B4: 5.67027  Sterimol/L: 11.1784 
 
 Surface and Volume Properties
  Accessible surface: 380.166  Positive charged surface: 251.105  Negative charged surface: 129.061  Volume: 190.375
  Hydrophobic surface: 316.475  Hydrophilic surface: 63.691
 
 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:


MMs03062876
PUBCHEM-ZINC03734377