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CHEMBRIDGE-ZINC03877720

 MMsINC code: MMs00755666
Type: Neutral
Formula: C33H41NO4
SMILES:   O(Cc1nc(ccc1)COC(=O)C(C)c1ccc(cc1)CC(C)C)C(=O)C(C)c1ccc(cc1)
CC(C)C
InChI:   InChI=1/C33H41NO4/c1-22(2)18-26-10-14-28(15-11-26)24(5)32(35)37-20-30-8-7-9-31(34-30)21-38-33(36)25(6)29-16-12-27(13-17-29)19-23(3)4/h7-17,22-25H,18-21H2,1-6H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.694 g/mol  logS: -9.29748  SlogP: 7.70514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182543  Sterimol/B1: 2.45287  Sterimol/B2: 3.72949  Sterimol/B3: 3.84119
  Sterimol/B4: 9.72736  Sterimol/L: 28.1479 
 
 Surface and Volume Properties
  Accessible surface: 934.991  Positive charged surface: 628.497  Negative charged surface: 306.494  Volume: 545.625
  Hydrophobic surface: 747.651  Hydrophilic surface: 187.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.