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SIAL-ZINC01320075

 MMsINC code: MMs03913774
Type: Neutral
Formula: C27H33NO4
SMILES:   O1C2C(=CC(=O)C1C(O)(C)C)C1(O)CCC3Cc4c([nH]c5c4cccc5)C3(C)C1(
CC2)C
InChI:   InChI=1/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.564 g/mol  logS: -4.9697  SlogP: 3.95667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138598  Sterimol/B1: 2.12475  Sterimol/B2: 4.86077  Sterimol/B3: 5.66302
  Sterimol/B4: 6.02085  Sterimol/L: 16.8212 
 
 Surface and Volume Properties
  Accessible surface: 650.805  Positive charged surface: 428.42  Negative charged surface: 217.733  Volume: 419.75
  Hydrophobic surface: 489.83  Hydrophilic surface: 160.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.