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ASINEX-ZINC04866484

 MMsINC code: MMs00389960
Type: Ionized
Formula: C26H22NO4-
SMILES:   O(CC)c1ccc(NC(=O)C2C3c4c(C(c5c3cccc5)C2C(=O)[O-])cccc4)cc1
InChI:   InChI=1/C26H23NO4/c1-2-31-16-13-11-15(12-14-16)27-25(28)23-21-17-7-3-5-9-19(17)22(24(23)26(29)30)20-10-6-4-8-18(20)21/h3-14,21-24H,2H2,1H3,(H,27,28)(H,29,30)/p-1/t21-,22+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.465 g/mol  logS: -5.38647  SlogP: 3.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102731  Sterimol/B1: 4.13529  Sterimol/B2: 4.19806  Sterimol/B3: 5.38267
  Sterimol/B4: 6.32309  Sterimol/L: 19.6833 
 
 Surface and Volume Properties
  Accessible surface: 675.911  Positive charged surface: 399.623  Negative charged surface: 276.289  Volume: 392.625
  Hydrophobic surface: 574.045  Hydrophilic surface: 101.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00389959
ASINEX-ZINC04866484