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IBS-ZINC02435285

MMsINC code: MMs01863301

Type: Neutral
Formula: C12H24N2O3
SMILES:   OC(=O)C(NC(=O)N(CCC)CCC)C(C)C
InChI:   InChI=1/C12H24N2O3/c1-5-7-14(8-6-2)12(17)13-10(9(3)4)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=11.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -1.28289  SlogP: 1.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176544  Sterimol/B1: 2.14905  Sterimol/B2: 4.14062  Sterimol/B3: 4.57205
  Sterimol/B4: 8.39272  Sterimol/L: 13.491 
 
 Surface and Volume Properties
  Accessible surface: 508.242  Positive charged surface: 362.089  Negative charged surface: 146.153  Volume: 257.625
  Hydrophobic surface: 327.347  Hydrophilic surface: 180.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01863302
IBS-ZINC02435285