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IBS-ZINC01305381

MMsINC code: MMs01766792

Type: Neutral
Formula: C21H18FNO4
SMILES:   Fc1ccc(cc1)C(CCNC(=O)c1ccccc1C(O)=O)c1occc1
InChI:   InChI=1/C21H18FNO4/c22-15-9-7-14(8-10-15)16(19-6-3-13-27-19)11-12-23-20(24)17-4-1-2-5-18(17)21(25)26/h1-10,13,16H,11-12H2,(H,23,24)(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.4863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.376 g/mol  logS: -5.22056  SlogP: 4.0689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764605  Sterimol/B1: 2.54971  Sterimol/B2: 3.53082  Sterimol/B3: 4.35678
  Sterimol/B4: 8.78268  Sterimol/L: 16.8212 
 
 Surface and Volume Properties
  Accessible surface: 629.801  Positive charged surface: 344.596  Negative charged surface: 285.205  Volume: 339.375
  Hydrophobic surface: 509.994  Hydrophilic surface: 119.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01766793
IBS-ZINC01305381