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AURORAFEINCHEMIE-ZINC02093478

 MMsINC code: MMs00449541
Type: Ionized
Formula: C23H22NO6-
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(=O)[O-])c3ccccc3)C)c2C)C(=CC1=O)CC
InChI:   InChI=1/C23H23NO6/c1-4-15-12-19(25)30-21-13(2)18(11-10-17(15)21)29-14(3)22(26)24-20(23(27)28)16-8-6-5-7-9-16/h5-12,14,20H,4H2,1-3H3,(H,24,26)(H,27,28)/p-1/t14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.43 g/mol  logS: -6.35144  SlogP: 2.17762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786254  Sterimol/B1: 2.49625  Sterimol/B2: 4.38432  Sterimol/B3: 5.24183
  Sterimol/B4: 7.35588  Sterimol/L: 18.4367 
 
 Surface and Volume Properties
  Accessible surface: 680.298  Positive charged surface: 384.23  Negative charged surface: 296.068  Volume: 386.375
  Hydrophobic surface: 476.554  Hydrophilic surface: 203.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00449540
AURORAFEINCHEMIE-ZINC02093478