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AURORAFEINCHEMIE-ZINC04023044

 MMsINC code: MMs00460725
Type: Ionized
Formula: C27H38NO2+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+]2CCC(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/p+1/t22-,23-,24+,25-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.606 g/mol  logS: -6.03317  SlogP: 3.83817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752234  Sterimol/B1: 3.51561  Sterimol/B2: 4.45526  Sterimol/B3: 4.92161
  Sterimol/B4: 5.98685  Sterimol/L: 18.6305 
 
 Surface and Volume Properties
  Accessible surface: 708.573  Positive charged surface: 505.175  Negative charged surface: 203.398  Volume: 437.25
  Hydrophobic surface: 593.43  Hydrophilic surface: 115.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs00460724
AURORAFEINCHEMIE-ZINC04023044