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SIAL-ZINC04535625

 MMsINC code: MMs03919213
Type: Neutral
Formula: C26H34O7
SMILES:   O1C=C(C=CC1=O)C1C2(C3(OC3C1OC(=O)C)C1C(CC2)C2(CCC(O)CC2(O)CC
1)C)C
InChI:   InChI=1/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.551 g/mol  logS: -4.34421  SlogP: 2.7909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166799  Sterimol/B1: 2.16778  Sterimol/B2: 4.32672  Sterimol/B3: 4.71053
  Sterimol/B4: 8.30234  Sterimol/L: 15.9065 
 
 Surface and Volume Properties
  Accessible surface: 637.827  Positive charged surface: 413.489  Negative charged surface: 224.339  Volume: 423.75
  Hydrophobic surface: 434.491  Hydrophilic surface: 203.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.