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ACROSORGANICS-ZINC02379291

 MMsINC code: MMs00013361
Type: Neutral
Formula: C15H22N2O4
SMILES:   O(C(C)(C)C)C(=O)NN(Cc1ccccc1)C(C(O)=O)C
InChI:   InChI=1/C15H22N2O4/c1-11(13(18)19)17(10-12-8-6-5-7-9-12)16-14(20)21-15(2,3)4/h5-9,11H,10H2,1-4H3,(H,16,20)(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.0373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.68538  SlogP: 2.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25277  Sterimol/B1: 3.19083  Sterimol/B2: 4.44272  Sterimol/B3: 5.236
  Sterimol/B4: 5.62016  Sterimol/L: 11.6865 
 
 Surface and Volume Properties
  Accessible surface: 508.301  Positive charged surface: 335.948  Negative charged surface: 172.353  Volume: 288.75
  Hydrophobic surface: 339.491  Hydrophilic surface: 168.81
 
 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


MMs00013362
ACROSORGANICS-ZINC02379291