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TYGER-ZINC04202860

 MMsINC code: MMs03950454
Type: Neutral
Formula: C31H35N3O4
SMILES:   O(C(=O)c1ccc(NC(c2c3c([nH]c2C(OCC)=O)cccc3)c2ccccc2)cc1)CCN(
CC)CC
InChI:   InChI=1/C31H35N3O4/c1-4-34(5-2)20-21-38-30(35)23-16-18-24(19-17-23)32-28(22-12-8-7-9-13-22)27-25-14-10-11-15-26(25)33-29(27)31(36)37-6-3/h7-19,28,32-33H,4-6,20-21H2,1-3H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.638 g/mol  logS: -6.80294  SlogP: 6.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113912  Sterimol/B1: 4.6787  Sterimol/B2: 5.92287  Sterimol/B3: 6.57185
  Sterimol/B4: 8.27664  Sterimol/L: 20.6938 
 
 Surface and Volume Properties
  Accessible surface: 884.252  Positive charged surface: 572.69  Negative charged surface: 307.823  Volume: 514.25
  Hydrophobic surface: 727.979  Hydrophilic surface: 156.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03950455
TYGER-ZINC04202860