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NCID-ZINC01661420

 MMsINC code: MMs02298531
Type: Neutral
Formula: C30H28O4
SMILES:   O(CC)c1ccc(cc1)C1(O)c2c(-c3c(cccc3)C1(O)c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C30H28O4/c1-3-33-23-17-13-21(14-18-23)29(31)27-11-7-5-9-25(27)26-10-6-8-12-28(26)30(29,32)22-15-19-24(20-16-22)34-4-2/h5-20,31-32H,3-4H2,1-2H3/t29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.55 g/mol  logS: -7.79312  SlogP: 6.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160418  Sterimol/B1: 3.9862  Sterimol/B2: 5.88905  Sterimol/B3: 6.13184
  Sterimol/B4: 6.78959  Sterimol/L: 20.4708 
 
 Surface and Volume Properties
  Accessible surface: 725.865  Positive charged surface: 461.23  Negative charged surface: 264.635  Volume: 444.375
  Hydrophobic surface: 630.033  Hydrophilic surface: 95.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.