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PUBCHEM-ZINC03765210

 MMsINC code: MMs03074504
Type: Tautomer
Formula: C33H34N2O4
SMILES:   O(CC)c1ccc(cc1)C(=O)C1C(N(CCc2c3c([nH]c2)cccc3)C(=O)C1=O)c1c
cc(cc1)C(C)(C)C
InChI:   InChI=1/C33H34N2O4/c1-5-39-25-16-12-22(13-17-25)30(36)28-29(21-10-14-24(15-11-21)33(2,3)4)35(32(38)31(28)37)19-18-23-20-34-27-9-7-6-8-26(23)27/h6-17,20,28-29,34H,5,18-19H2,1-4H3/t28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.645 g/mol  logS: -8.27738  SlogP: 6.15377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823188  Sterimol/B1: 3.69366  Sterimol/B2: 4.65793  Sterimol/B3: 6.504
  Sterimol/B4: 6.52364  Sterimol/L: 21.8118 
 
 Surface and Volume Properties
  Accessible surface: 829.645  Positive charged surface: 494.844  Negative charged surface: 330.453  Volume: 520.875
  Hydrophobic surface: 607.158  Hydrophilic surface: 222.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03074503
PUBCHEM-ZINC03765210