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IBS-ZINC02146149

 MMsINC code: MMs01795055
Type: Neutral
Formula: C26H35NO3
SMILES:   O1CCC(NC(=O)CC(c2ccc(cc2)C)c2ccc(OC(C)C)cc2)CC1(C)C
InChI:   InChI=1/C26H35NO3/c1-18(2)30-23-12-10-21(11-13-23)24(20-8-6-19(3)7-9-20)16-25(28)27-22-14-15-29-26(4,5)17-22/h6-13,18,22,24H,14-17H2,1-5H3,(H,27,28)/t22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.57 g/mol  logS: -5.64502  SlogP: 5.37802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692541  Sterimol/B1: 2.05814  Sterimol/B2: 4.04616  Sterimol/B3: 4.06573
  Sterimol/B4: 10.4367  Sterimol/L: 20.5436 
 
 Surface and Volume Properties
  Accessible surface: 747.333  Positive charged surface: 522.507  Negative charged surface: 224.827  Volume: 430.5
  Hydrophobic surface: 629.893  Hydrophilic surface: 117.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.