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NCID-ZINC05202238

 MMsINC code: MMs02447907
Type: Neutral
Formula: C29H28O6
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)c1ccccc1)\C=C(/CCC(OC(=O)c1ccccc1)C(
C2)=C)\C
InChI:   InChI=1/C29H28O6/c1-18-14-15-23(33-28(31)21-10-6-4-7-11-21)19(2)17-25-26(20(3)27(30)34-25)24(16-18)35-29(32)22-12-8-5-9-13-22/h4-13,16,23-26H,2-3,14-15,17H2,1H3/b18-16+/t23-,24-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.537 g/mol  logS: -6.21848  SlogP: 5.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145526  Sterimol/B1: 2.50582  Sterimol/B2: 3.95543  Sterimol/B3: 6.7317
  Sterimol/B4: 8.22937  Sterimol/L: 20.1562 
 
 Surface and Volume Properties
  Accessible surface: 732.014  Positive charged surface: 398.771  Negative charged surface: 333.243  Volume: 453.625
  Hydrophobic surface: 576.591  Hydrophilic surface: 155.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.