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PUBCHEM-ZINC06266020

 MMsINC code: MMs03647363
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)=135.692 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: 0.114855  Sterimol/B1: 2.49859  Sterimol/B2: 3.22778  Sterimol/B3: 6.20248
  Sterimol/B4: 8.97253  Sterimol/L: 17.2433 
 
 Surface and Volume Properties
  Accessible surface: 658.587  Positive charged surface: 458.372  Negative charged surface: 200.215  Volume: 420.5
  Hydrophobic surface: 559.372  Hydrophilic surface: 99.215
 
 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


MMs03647364
PUBCHEM-ZINC06266020