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ASINEX-ZINC00902953

 MMsINC code: MMs00213411
Type: Neutral
Formula: C23H25NO7
SMILES:   O(C)c1cc(ccc1OC)CCN1C(C(C(=O)C)=C(O)C1=O)c1cc(OC)c(O)cc1
InChI:   InChI=1/C23H25NO7/c1-13(25)20-21(15-6-7-16(26)18(12-15)30-3)24(23(28)22(20)27)10-9-14-5-8-17(29-2)19(11-14)31-4/h5-8,11-12,21,26-27H,9-10H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.453 g/mol  logS: -3.72062  SlogP: 3.04057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127167  Sterimol/B1: 2.25518  Sterimol/B2: 6.06758  Sterimol/B3: 6.53938
  Sterimol/B4: 6.76541  Sterimol/L: 16.9396 
 
 Surface and Volume Properties
  Accessible surface: 699.198  Positive charged surface: 499.944  Negative charged surface: 199.254  Volume: 397.625
  Hydrophobic surface: 508.834  Hydrophilic surface: 190.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00213412
ASINEX-ZINC00902953


MMs00213413
ASINEX-ZINC00902953


MMs00213414
ASINEX-ZINC00902953