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IBS-ZINC02140587

 MMsINC code: MMs01794854
Type: Neutral
Formula: C27H37NO2
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)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/h3-5,8-9,16,19,21-23,25H,6-7,10-15,17-18H2,1-2H3/t19-,22-,23+,25-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.598 g/mol  logS: -5.87274  SlogP: 5.25527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974701  Sterimol/B1: 2.52624  Sterimol/B2: 3.57778  Sterimol/B3: 4.85229
  Sterimol/B4: 8.14659  Sterimol/L: 17.8995 
 
 Surface and Volume Properties
  Accessible surface: 656.769  Positive charged surface: 466.953  Negative charged surface: 189.816  Volume: 424.25
  Hydrophobic surface: 574.91  Hydrophilic surface: 81.859
 
 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


MMs01794855
IBS-ZINC02140587