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CHEMBLOCK-ZINC00034438

 MMsINC code: MMs00486703
Type: Ionized
Formula: C18H33N2O3+
SMILES:   O1C2(CCCCC2)C(O)(N(C2CC([NH2+]C(C2)(C)C)(C)C)C1=O)C
InChI:   InChI=1/C18H32N2O3/c1-15(2)11-13(12-16(3,4)19-15)20-14(21)23-18(17(20,5)22)9-7-6-8-10-18/h13,19,22H,6-12H2,1-5H3/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=37.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.473 g/mol  logS: -3.13832  SlogP: 2.133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135769  Sterimol/B1: 2.8237  Sterimol/B2: 3.31236  Sterimol/B3: 5.65681
  Sterimol/B4: 6.35711  Sterimol/L: 14.6411 
 
 Surface and Volume Properties
  Accessible surface: 551.049  Positive charged surface: 405.697  Negative charged surface: 145.352  Volume: 339.75
  Hydrophobic surface: 402.758  Hydrophilic surface: 148.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00486702
CHEMBLOCK-ZINC00034438