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PUBCHEM-ZINC06155872

 MMsINC code: MMs03567780
Type: Neutral
Formula: C20H21ClFNO3
SMILES:   Clc1cc(C(N2CCCC2C(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)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.843 g/mol  logS: -4.97931  SlogP: 4.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.455141  Sterimol/B1: 2.08295  Sterimol/B2: 5.63968  Sterimol/B3: 6.77379
  Sterimol/B4: 9.2787  Sterimol/L: 12.0298 
 
 Surface and Volume Properties
  Accessible surface: 596.448  Positive charged surface: 350.376  Negative charged surface: 246.072  Volume: 344.625
  Hydrophobic surface: 511.398  Hydrophilic surface: 85.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03567781
PUBCHEM-ZINC06155872