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AURORAFEINCHEMIE-ZINC04028404

 MMsINC code: MMs00462719
Type: Neutral
Formula: C26H37NO3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN(CC(O)(C)c2ccccc2)CC)C1=O
InChI:   InChI=1/C26H37NO3/c1-5-27(17-26(4,29)19-11-7-6-8-12-19)16-21-20-14-22-18(2)10-9-13-25(22,3)15-23(20)30-24(21)28/h6-8,11-12,20-23,29H,2,5,9-10,13-17H2,1,3-4H3/t20-,21-,22-,23-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.586 g/mol  logS: -5.50581  SlogP: 4.8417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915003  Sterimol/B1: 2.54796  Sterimol/B2: 3.29273  Sterimol/B3: 4.62568
  Sterimol/B4: 8.12195  Sterimol/L: 18.5021 
 
 Surface and Volume Properties
  Accessible surface: 659.197  Positive charged surface: 445.131  Negative charged surface: 214.065  Volume: 424.625
  Hydrophobic surface: 535.443  Hydrophilic surface: 123.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00462720
AURORAFEINCHEMIE-ZINC04028404