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IBS-ZINC02090297

 MMsINC code: MMs01782047
Type: Neutral
Formula: C27H37NO2
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN2CCC(CC2)Cc2ccccc2)C1=O
InChI:   InChI=1/C27H37NO2/c1-19-7-6-12-27(2)17-25-22(16-24(19)27)23(26(29)30-25)18-28-13-10-21(11-14-28)15-20-8-4-3-5-9-20/h3-5,8-9,21-25H,1,6-7,10-18H2,2H3/t22-,23-,24+,25+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.598 g/mol  logS: -6.05756  SlogP: 5.25527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663403  Sterimol/B1: 2.34863  Sterimol/B2: 4.70157  Sterimol/B3: 5.37803
  Sterimol/B4: 5.42667  Sterimol/L: 19.2432 
 
 Surface and Volume Properties
  Accessible surface: 691.365  Positive charged surface: 480.699  Negative charged surface: 210.667  Volume: 425.875
  Hydrophobic surface: 588.293  Hydrophilic surface: 103.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01782048
IBS-ZINC02090297