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PUBCHEM-ZINC06407046

 MMsINC code: MMs03710741
Type: Neutral
Formula: C23H22FNO3
SMILES:   Fc1cc(C(N2CCCC2C(O)=O)c2c3c(ccc2)cccc3)c(OC)cc1
InChI:   InChI=1/C23H22FNO3/c1-28-21-12-11-16(24)14-19(21)22(25-13-5-10-20(25)23(26)27)18-9-4-7-15-6-2-3-8-17(15)18/h2-4,6-9,11-12,14,20,22H,5,10,13H2,1H3,(H,26,27)/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.431 g/mol  logS: -5.79569  SlogP: 4.7214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297349  Sterimol/B1: 2.49546  Sterimol/B2: 3.07596  Sterimol/B3: 7.1338
  Sterimol/B4: 8.13022  Sterimol/L: 13.2336 
 
 Surface and Volume Properties
  Accessible surface: 577.497  Positive charged surface: 361.184  Negative charged surface: 209.36  Volume: 356.875
  Hydrophobic surface: 525.322  Hydrophilic surface: 52.175
 
 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.