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ACROSORGANICS-ZINC02379285

 MMsINC code: MMs00013354
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9397 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: 0.220434  Sterimol/B1: 3.12756  Sterimol/B2: 4.41858  Sterimol/B3: 4.69497
  Sterimol/B4: 6.22461  Sterimol/L: 12.522 
 
 Surface and Volume Properties
  Accessible surface: 517.953  Positive charged surface: 320.732  Negative charged surface: 197.222  Volume: 297.25
  Hydrophobic surface: 323.056  Hydrophilic surface: 194.897
 
 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:


MMs00013353
ACROSORGANICS-ZINC02379285