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NCID-ZINC05538648

 MMsINC code: MMs02470972
Type: Ionized
Formula: C24H17O5-
SMILES:   O1c2c(cccc2CC(=O)[O-])C(=O)C(C(=O)c2ccccc2)C1c1ccccc1
InChI:   InChI=1/C24H18O5/c25-19(26)14-17-12-7-13-18-22(28)20(21(27)15-8-3-1-4-9-15)24(29-23(17)18)16-10-5-2-6-11-16/h1-13,20,24H,14H2,(H,25,26)/p-1/t20-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.395 g/mol  logS: -5.80396  SlogP: 2.88997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192861  Sterimol/B1: 2.9076  Sterimol/B2: 4.27879  Sterimol/B3: 4.48926
  Sterimol/B4: 10.7726  Sterimol/L: 14.4159 
 
 Surface and Volume Properties
  Accessible surface: 636.141  Positive charged surface: 301.111  Negative charged surface: 335.031  Volume: 360.75
  Hydrophobic surface: 498.919  Hydrophilic surface: 137.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02470968
NCID-ZINC05538648