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CHEMSTAR-ZINC04046173

 MMsINC code: MMs01089617
Type: Tautomer
Formula: C31H38N2O4
SMILES:   O(CCOC(=O)C1C(C2C(N=C1C)=CC(CC2=O)(C)C)c1ccc(N(CC)CC)cc1)c1c
cccc1
InChI:   InChI=1/C31H38N2O4/c1-6-33(7-2)23-15-13-22(14-16-23)28-27(30(35)37-18-17-36-24-11-9-8-10-12-24)21(3)32-25-19-31(4,5)20-26(34)29(25)28/h8-16,19,27-29H,6-7,17-18,20H2,1-5H3/t27-,28+,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.655 g/mol  logS: -6.07031  SlogP: 5.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119753  Sterimol/B1: 2.54749  Sterimol/B2: 4.87645  Sterimol/B3: 7.05684
  Sterimol/B4: 8.31226  Sterimol/L: 20.2375 
 
 Surface and Volume Properties
  Accessible surface: 818.384  Positive charged surface: 543.273  Negative charged surface: 275.111  Volume: 510
  Hydrophobic surface: 655.313  Hydrophilic surface: 163.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01089614
CHEMSTAR-ZINC04046173