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PUBCHEM-ZINC03744914

 MMsINC code: MMs03067927
Type: Neutral
Formula: C20H22FNO2
SMILES:   Fc1cc(ccc1)C(N1CCCC1C(O)=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C20H22FNO2/c1-13-9-14(2)11-16(10-13)19(15-5-3-6-17(21)12-15)22-8-4-7-18(22)20(23)24/h3,5-6,9-12,18-19H,4,7-8H2,1-2H3,(H,23,24)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.399 g/mol  logS: -4.81527  SlogP: 4.17644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352832  Sterimol/B1: 2.12668  Sterimol/B2: 5.02086  Sterimol/B3: 6.67773
  Sterimol/B4: 7.22325  Sterimol/L: 11.8751 
 
 Surface and Volume Properties
  Accessible surface: 563.576  Positive charged surface: 365.837  Negative charged surface: 197.739  Volume: 319.875
  Hydrophobic surface: 501.814  Hydrophilic surface: 61.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067928
PUBCHEM-ZINC03744914