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IBS-ZINC02146145

 MMsINC code: MMs01795054
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.074 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: 0.0706496  Sterimol/B1: 2.03888  Sterimol/B2: 3.85732  Sterimol/B3: 4.3662
  Sterimol/B4: 10.3267  Sterimol/L: 20.2045 
 
 Surface and Volume Properties
  Accessible surface: 758.508  Positive charged surface: 526.158  Negative charged surface: 232.35  Volume: 430.5
  Hydrophobic surface: 638.884  Hydrophilic surface: 119.624
 
 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.