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OAKWOOD-ZINC04299305

MMsINC code: MMs02552938

Type: Ionized
Formula: C15H20NO5-
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)c1ccc(cc1)C)C(=O)[O-]
InChI:   InChI=1/C15H21NO5/c1-9-5-7-10(8-6-9)12(17)11(13(18)19)16-14(20)21-15(2,3)4/h5-8,11-12,17H,1-4H3,(H,16,20)(H,18,19)/p-1/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.327 g/mol  logS: -3.11713  SlogP: 0.76712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185489  Sterimol/B1: 2.0891  Sterimol/B2: 3.62106  Sterimol/B3: 3.71407
  Sterimol/B4: 10.074  Sterimol/L: 11.8334 
 
 Surface and Volume Properties
  Accessible surface: 518.215  Positive charged surface: 318.61  Negative charged surface: 199.605  Volume: 285.625
  Hydrophobic surface: 335.331  Hydrophilic surface: 182.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs02552937
OAKWOOD-ZINC04299305