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ASINEX-ZINC00778966

 MMsINC code: MMs00158806
Type: Neutral
Formula: C22H23NO6
SMILES:   O(C)c1cc(ccc1O)C1N(CC(O)C)C(=O)C(=O)C1C(=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/h4-10,13,18-19,24-25H,11H2,1-3H3/t13-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -4.04796  SlogP: 2.13702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175735  Sterimol/B1: 4.37516  Sterimol/B2: 4.54498  Sterimol/B3: 4.97076
  Sterimol/B4: 6.49261  Sterimol/L: 16.0295 
 
 Surface and Volume Properties
  Accessible surface: 661.702  Positive charged surface: 405.261  Negative charged surface: 256.441  Volume: 372.625
  Hydrophobic surface: 456.367  Hydrophilic surface: 205.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs00158808
ASINEX-ZINC00778966


MMs00158809
ASINEX-ZINC00778966


MMs00158807
ASINEX-ZINC00778966