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ACROSORGANICS-ZINC02570105

 MMsINC code: MMs00014652
Type: Ionized
Formula: C15H20NO4-
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C15H21NO4/c1-10(11-8-6-5-7-9-11)12(13(17)18)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/p-1/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -3.10899  SlogP: 1.4333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177909  Sterimol/B1: 3.55363  Sterimol/B2: 3.95265  Sterimol/B3: 4.76748
  Sterimol/B4: 6.59403  Sterimol/L: 12.6244 
 
 Surface and Volume Properties
  Accessible surface: 503.457  Positive charged surface: 314.547  Negative charged surface: 188.91  Volume: 279.625
  Hydrophobic surface: 333.474  Hydrophilic surface: 169.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00014651
ACROSORGANICS-ZINC02570105