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CHEMDIV-ZINC06743536

 MMsINC code: MMs01008303
Type: Neutral
Formula: C24H31ClFNO2
SMILES:   Clc1ccc(cc1)C(C(O)(CCCCC)c1ccc(F)cc1)CN1CCOCC1
InChI:   InChI=1/C24H31ClFNO2/c1-2-3-4-13-24(28,20-7-11-22(26)12-8-20)23(18-27-14-16-29-17-15-27)19-5-9-21(25)10-6-19/h5-12,23,28H,2-4,13-18H2,1H3/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.968 g/mol  logS: -6.15311  SlogP: 5.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168452  Sterimol/B1: 2.9875  Sterimol/B2: 4.37561  Sterimol/B3: 4.77247
  Sterimol/B4: 9.11877  Sterimol/L: 15.4763 
 
 Surface and Volume Properties
  Accessible surface: 689.849  Positive charged surface: 457.044  Negative charged surface: 232.805  Volume: 411.25
  Hydrophobic surface: 636.137  Hydrophilic surface: 53.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01008304
CHEMDIV-ZINC06743536