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PUBCHEM-ZINC06155866

 MMsINC code: MMs03567774
Type: Neutral
Formula: C20H21ClFNO3
SMILES:   Clc1cc(C(N2CCCC2C(O)=O)c2cc(F)ccc2)c(OCC)cc1
InChI:   InChI=1/C20H21ClFNO3/c1-2-26-18-9-8-14(21)12-16(18)19(13-5-3-6-15(22)11-13)23-10-4-7-17(23)20(24)25/h3,5-6,8-9,11-12,17,19H,2,4,7,10H2,1H3,(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)=107.729 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: 0.451279  Sterimol/B1: 2.29085  Sterimol/B2: 5.75262  Sterimol/B3: 6.0499
  Sterimol/B4: 8.57512  Sterimol/L: 12.525 
 
 Surface and Volume Properties
  Accessible surface: 572.356  Positive charged surface: 332.815  Negative charged surface: 239.541  Volume: 343.75
  Hydrophobic surface: 498.914  Hydrophilic surface: 73.442
 
 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: no related molecules available.