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OAKWOOD-ZINC04299313

 MMsINC code: MMs02552954
Type: Ionized
Formula: C15H20NO6-
SMILES:   O(C)c1ccccc1C(O)C(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C15H21NO6/c1-15(2,3)22-14(20)16-11(13(18)19)12(17)9-7-5-6-8-10(9)21-4/h5-8,11-12,17H,1-4H3,(H,16,20)(H,18,19)/p-1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.326 g/mol  logS: -2.69359  SlogP: 0.4673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075016  Sterimol/B1: 3.29071  Sterimol/B2: 4.19734  Sterimol/B3: 4.84919
  Sterimol/B4: 6.12948  Sterimol/L: 15.6287 
 
 Surface and Volume Properties
  Accessible surface: 551.467  Positive charged surface: 350.766  Negative charged surface: 200.701  Volume: 293
  Hydrophobic surface: 372.201  Hydrophilic surface: 179.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02552953
OAKWOOD-ZINC04299313