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PUBCHEM-ZINC04649033

 MMsINC code: MMs03145788
Type: Neutral
Formula: C26H27NO4
SMILES:   O=C1N(C(CC(C)C)C(OCC)=O)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C26H27NO4/c1-4-31-26(30)19(13-14(2)3)27-24(28)22-20-15-9-5-6-10-16(15)21(23(22)25(27)29)18-12-8-7-11-17(18)20/h5-12,14,19-23H,4,13H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -5.65369  SlogP: 3.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152337  Sterimol/B1: 2.73808  Sterimol/B2: 3.96149  Sterimol/B3: 4.71018
  Sterimol/B4: 9.51911  Sterimol/L: 15.9887 
 
 Surface and Volume Properties
  Accessible surface: 650.263  Positive charged surface: 430.67  Negative charged surface: 219.592  Volume: 405.625
  Hydrophobic surface: 539.483  Hydrophilic surface: 110.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.