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PUBCHEM-ZINC02046792

 MMsINC code: MMs02865122
Type: Neutral
Formula: C23H26FNO4
SMILES:   Fc1cc(ccc1NC(=O)C(O)c1cc2c(cc1)C(CCC2(C)C)(C)C)C(O)=O
InChI:   InChI=1/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.462 g/mol  logS: -7.35383  SlogP: 4.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176106  Sterimol/B1: 2.22184  Sterimol/B2: 3.14091  Sterimol/B3: 6.48648
  Sterimol/B4: 7.58765  Sterimol/L: 17.0169 
 
 Surface and Volume Properties
  Accessible surface: 636.615  Positive charged surface: 371.954  Negative charged surface: 264.661  Volume: 375.875
  Hydrophobic surface: 403.092  Hydrophilic surface: 233.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02865123
PUBCHEM-ZINC02046792