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PUBCHEM-ZINC05160413

 MMsINC code: MMs03216043
Type: Neutral
Formula: C22H25NO7
SMILES:   O1C=CC23C(=CC(=O)C12OC)C(NC(=O)C)CCc1c3c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H25NO7/c1-12(24)23-15-7-6-13-10-16(26-2)19(27-3)20(28-4)18(13)21-8-9-30-22(21,29-5)17(25)11-14(15)21/h8-11,15H,6-7H2,1-5H3,(H,23,24)/t15-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -3.52221  SlogP: 1.79677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226147  Sterimol/B1: 2.7903  Sterimol/B2: 3.7541  Sterimol/B3: 6.26694
  Sterimol/B4: 7.02357  Sterimol/L: 15.1685 
 
 Surface and Volume Properties
  Accessible surface: 626.094  Positive charged surface: 487.06  Negative charged surface: 139.035  Volume: 378
  Hydrophobic surface: 535.213  Hydrophilic surface: 90.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: no related molecules available.