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AURORAFEINCHEMIE-ZINC03956884

 MMsINC code: MMs00458623
Type: Neutral
Formula: C29H34O6
SMILES:   O1C(C(OCc2ccccc2)COCc2ccccc2)C(OCc2ccccc2)C(O)C1OCC
InChI:   InChI=1/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.585 g/mol  logS: -5.76168  SlogP: 5.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29057  Sterimol/B1: 2.55815  Sterimol/B2: 5.53497  Sterimol/B3: 5.80799
  Sterimol/B4: 10.7625  Sterimol/L: 16.5683 
 
 Surface and Volume Properties
  Accessible surface: 822.219  Positive charged surface: 521.482  Negative charged surface: 300.737  Volume: 485.25
  Hydrophobic surface: 719.85  Hydrophilic surface: 102.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.