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AURORAFEINCHEMIE-ZINC04088963

 MMsINC code: MMs00468347
Type: Ionized
Formula: C26H36NO4+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+]2CCc3cc(OC)c(OC)cc3C2)C1=O
InChI:   InChI=1/C26H35NO4/c1-16-6-5-8-26(2)13-24-19(12-21(16)26)20(25(28)31-24)15-27-9-7-17-10-22(29-3)23(30-4)11-18(17)14-27/h10-11,19-21,24H,1,5-9,12-15H2,2-4H3/p+1/t19-,20-,21+,24-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -5.31417  SlogP: 3.22537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463192  Sterimol/B1: 2.17592  Sterimol/B2: 4.53797  Sterimol/B3: 5.71069
  Sterimol/B4: 6.38964  Sterimol/L: 20.8286 
 
 Surface and Volume Properties
  Accessible surface: 717.436  Positive charged surface: 572.633  Negative charged surface: 144.803  Volume: 434.625
  Hydrophobic surface: 603.794  Hydrophilic surface: 113.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00468346
AURORAFEINCHEMIE-ZINC04088963