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ASINEX-ZINC04942861

 MMsINC code: MMs00407215
Type: Ionized
Formula: C15H19FNO2+
SMILES:   Fc1ccc(cc1)-c1oc(cc1)C[NH2+]C(CC)CO
InChI:   InChI=1/C15H18FNO2/c1-2-13(10-18)17-9-14-7-8-15(19-14)11-3-5-12(16)6-4-11/h3-8,13,17-18H,2,9-10H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.32 g/mol  logS: -3.86916  SlogP: 2.1864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104304  Sterimol/B1: 2.35617  Sterimol/B2: 4.90434  Sterimol/B3: 5.1551
  Sterimol/B4: 5.79451  Sterimol/L: 14.348 
 
 Surface and Volume Properties
  Accessible surface: 518.36  Positive charged surface: 336.321  Negative charged surface: 182.038  Volume: 265.25
  Hydrophobic surface: 447.06  Hydrophilic surface: 71.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00407214
ASINEX-ZINC04942861