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NCID-ZINC06006411

 MMsINC code: MMs02516110
Type: Ionized
Formula: C24H43N4O9+
SMILES:   O(C(C)(C)C)C(=O)NCCNC(=O)C[NH+](CC(OC)=O)C1CCCCC1N(CC(OC)=O)
CC(OC)=O
InChI:   InChI=1/C24H42N4O9/c1-24(2,3)37-23(33)26-12-11-25-19(29)13-27(14-20(30)34-4)17-9-7-8-10-18(17)28(15-21(31)35-5)16-22(32)36-6/h17-18H,7-16H2,1-6H3,(H,25,29)(H,26,33)/p+1/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=92.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.627 g/mol  logS: -2.94595  SlogP: -1.3556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128464  Sterimol/B1: 4.30234  Sterimol/B2: 6.6117  Sterimol/B3: 7.20916
  Sterimol/B4: 9.09581  Sterimol/L: 20.2917 
 
 Surface and Volume Properties
  Accessible surface: 887.977  Positive charged surface: 737.934  Negative charged surface: 150.043  Volume: 520.625
  Hydrophobic surface: 685.427  Hydrophilic surface: 202.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02516109
NCID-ZINC06006411