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ASINEX-ZINC00778954

 MMsINC code: MMs00158759
Type: Neutral
Formula: C23H25NO6
SMILES:   O(C)c1cc(ccc1OC)C1N(CC(O)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO6/c1-13-5-7-15(8-6-13)21(26)19-20(24(12-14(2)25)23(28)22(19)27)16-9-10-17(29-3)18(11-16)30-4/h5-11,14,19-20,25H,12H2,1-4H3/t14-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -4.46029  SlogP: 2.44002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199264  Sterimol/B1: 4.23837  Sterimol/B2: 5.76916  Sterimol/B3: 6.51176
  Sterimol/B4: 6.71284  Sterimol/L: 15.6461 
 
 Surface and Volume Properties
  Accessible surface: 691.621  Positive charged surface: 450.653  Negative charged surface: 240.968  Volume: 391.75
  Hydrophobic surface: 526.142  Hydrophilic surface: 165.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00158761
ASINEX-ZINC00778954


MMs00158762
ASINEX-ZINC00778954


MMs00158760
ASINEX-ZINC00778954