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AURORAFEINCHEMIE-ZINC04042129

 MMsINC code: MMs00464108
Type: Ionized
Formula: C23H38NO6+
SMILES:   O1C2C(CC3(O)C(C2)(CCCC3(OC)C)C)C(C[NH+]2CCC3(OCCO3)CC2)C1=O
InChI:   InChI=1/C23H37NO6/c1-20-5-4-6-21(2,27-3)23(20,26)13-16-17(19(25)30-18(16)14-20)15-24-9-7-22(8-10-24)28-11-12-29-22/h16-18,26H,4-15H2,1-3H3/p+1/t16-,17-,18-,20-,21-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=82.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.558 g/mol  logS: -2.74826  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063288  Sterimol/B1: 2.07606  Sterimol/B2: 3.2392  Sterimol/B3: 5.26232
  Sterimol/B4: 7.18618  Sterimol/L: 18.9528 
 
 Surface and Volume Properties
  Accessible surface: 656.1  Positive charged surface: 548.73  Negative charged surface: 107.37  Volume: 413.5
  Hydrophobic surface: 541.434  Hydrophilic surface: 114.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00464107
AURORAFEINCHEMIE-ZINC04042129