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IBS-ZINC01816470

 MMsINC code: MMs01776821
Type: Neutral
Formula: C26H32N2O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C26H32N2O3/c1-25(2,3)17-11-14(12-18(23(17)29)26(4,5)6)21-22-16(13-20(28-21)24(30)31)15-9-7-8-10-19(15)27-22/h7-12,20-21,27-29H,13H2,1-6H3,(H,30,31)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -6.56612  SlogP: 5.25227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301208  Sterimol/B1: 2.70158  Sterimol/B2: 3.04149  Sterimol/B3: 7.38819
  Sterimol/B4: 8.20416  Sterimol/L: 14.8536 
 
 Surface and Volume Properties
  Accessible surface: 695.32  Positive charged surface: 436.618  Negative charged surface: 253.846  Volume: 422.5
  Hydrophobic surface: 468.567  Hydrophilic surface: 226.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.