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PUBCHEM-ZINC06460136

 MMsINC code: MMs03748120
Type: Ionized
Formula: C23H21FNO6-
SMILES:   Fc1ccc(cc1)C(=O)C1C(N(CCCCCC(=O)[O-])C(=O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C23H22FNO6/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(26)12-8-14)25(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,19-20,26H,1-4,13H2,(H,27,28)/p-1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.42 g/mol  logS: -4.43749  SlogP: 1.8886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135223  Sterimol/B1: 3.02944  Sterimol/B2: 5.53236  Sterimol/B3: 7.04696
  Sterimol/B4: 7.60293  Sterimol/L: 19.0047 
 
 Surface and Volume Properties
  Accessible surface: 696.585  Positive charged surface: 363.462  Negative charged surface: 333.123  Volume: 386.125
  Hydrophobic surface: 456.04  Hydrophilic surface: 240.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03748116
PUBCHEM-ZINC06460136