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PUBCHEM-ZINC02046792

 MMsINC code: MMs02865123
Type: Ionized
Formula: C23H25FNO4-
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)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.454 g/mol  logS: -7.61428  SlogP: 3.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204501  Sterimol/B1: 2.37091  Sterimol/B2: 3.84106  Sterimol/B3: 7.49328
  Sterimol/B4: 7.54445  Sterimol/L: 16.6123 
 
 Surface and Volume Properties
  Accessible surface: 632.511  Positive charged surface: 365.487  Negative charged surface: 267.024  Volume: 380.5
  Hydrophobic surface: 418.287  Hydrophilic surface: 214.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02865122
PUBCHEM-ZINC02046792