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PUBCHEM-ZINC06155872

 MMsINC code: MMs03567781
Type: Ionized
Formula: C20H22ClFNO3+
SMILES:   Clc1cc(C([NH+]2CCCC2C(O)=O)c2ccc(F)cc2)c(OCC)cc1
InChI:   InChI=1/C20H21ClFNO3/c1-2-26-18-10-7-14(21)12-16(18)19(13-5-8-15(22)9-6-13)23-11-3-4-17(23)20(24)25/h5-10,12,17,19H,2-4,11H2,1H3,(H,24,25)/p+1/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.851 g/mol  logS: -4.95492  SlogP: 3.1946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.55088  Sterimol/B1: 2.17118  Sterimol/B2: 4.4807  Sterimol/B3: 8.21583
  Sterimol/B4: 9.28613  Sterimol/L: 12.0532 
 
 Surface and Volume Properties
  Accessible surface: 604.781  Positive charged surface: 343.964  Negative charged surface: 260.817  Volume: 351.875
  Hydrophobic surface: 506.079  Hydrophilic surface: 98.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03567780
PUBCHEM-ZINC06155872