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ASINEX-ZINC00778966

 MMsINC code: MMs00158809
Type: Tautomer
Formula: C22H23NO6
SMILES:   O(C)c1cc(ccc1O)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C22H23NO6/c1-12-4-6-14(7-5-12)20(26)18-19(15-8-9-16(25)17(10-15)29-3)23(11-13(2)24)22(28)21(18)27/h4-10,13,19,24-26H,11H2,1-3H3/b20-18+/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -4.14962  SlogP: 2.60722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168496  Sterimol/B1: 4.33423  Sterimol/B2: 4.7491  Sterimol/B3: 4.85522
  Sterimol/B4: 6.93071  Sterimol/L: 16.1254 
 
 Surface and Volume Properties
  Accessible surface: 654.178  Positive charged surface: 425.82  Negative charged surface: 228.358  Volume: 373.875
  Hydrophobic surface: 454.473  Hydrophilic surface: 199.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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:


MMs00158806
ASINEX-ZINC00778966