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AURORAFEINCHEMIE-ZINC03240186

 MMsINC code: MMs00455755
Type: Neutral
Formula: C23H25FN2O4
SMILES:   Fc1ccc(cc1)C(=O)NC(C(C)C)C(OCC(=O)N1c2c(CC1C)cccc2)=O
InChI:   InChI=1/C23H25FN2O4/c1-14(2)21(25-22(28)16-8-10-18(24)11-9-16)23(29)30-13-20(27)26-15(3)12-17-6-4-5-7-19(17)26/h4-11,14-15,21H,12-13H2,1-3H3,(H,25,28)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -5.36643  SlogP: 3.10107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380253  Sterimol/B1: 2.91556  Sterimol/B2: 3.51878  Sterimol/B3: 3.86955
  Sterimol/B4: 8.22075  Sterimol/L: 19.0385 
 
 Surface and Volume Properties
  Accessible surface: 690.127  Positive charged surface: 394.892  Negative charged surface: 295.235  Volume: 388.125
  Hydrophobic surface: 553.813  Hydrophilic surface: 136.314
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.