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ACROSORGANICS-ZINC02379286

 MMsINC code: MMs00013356
Type: Ionized
Formula: C15H21N2O5-
SMILES:   O(C(C)(C)C)C(=O)NN(Cc1ccccc1)C(C(=O)[O-])CO
InChI:   InChI=1/C15H22N2O5/c1-15(2,3)22-14(21)16-17(12(10-18)13(19)20)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,16,21)(H,19,20)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=62.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.342 g/mol  logS: -2.41608  SlogP: 0.3055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264313  Sterimol/B1: 3.16622  Sterimol/B2: 4.24569  Sterimol/B3: 4.72175
  Sterimol/B4: 6.3588  Sterimol/L: 12.3867 
 
 Surface and Volume Properties
  Accessible surface: 503.309  Positive charged surface: 299.303  Negative charged surface: 204.006  Volume: 298.125
  Hydrophobic surface: 332.285  Hydrophilic surface: 171.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00013355
ACROSORGANICS-ZINC02379286