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ACROSORGANICS-ZINC02539312

 MMsINC code: MMs00014051
Type: Neutral
Formula: C12H22IN3O3
SMILES:   ICC(=O)NCC(=O)NC1CC(N(O)C1(C)C)(C)C
InChI:   InChI=1/C12H22IN3O3/c1-11(2)5-8(12(3,4)16(11)19)15-10(18)7-14-9(17)6-13/h8,19H,5-7H2,1-4H3,(H,14,17)(H,15,18)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=82.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.23 g/mol  logS: -2.97373  SlogP: 0.6745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0978302  Sterimol/B1: 2.49347  Sterimol/B2: 2.69145  Sterimol/B3: 4.92607
  Sterimol/B4: 5.89555  Sterimol/L: 17.0439 
 
 Surface and Volume Properties
  Accessible surface: 548.712  Positive charged surface: 321.827  Negative charged surface: 226.885  Volume: 288.75
  Hydrophobic surface: 365.115  Hydrophilic surface: 183.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.