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ACROSORGANICS-ZINC02579363

 MMsINC code: MMs00014770
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)=42.0645 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: 0.0929726  Sterimol/B1: 2.29024  Sterimol/B2: 2.68609  Sterimol/B3: 5.25923
  Sterimol/B4: 5.87421  Sterimol/L: 15.8299 
 
 Surface and Volume Properties
  Accessible surface: 523.503  Positive charged surface: 315.775  Negative charged surface: 207.728  Volume: 278.25
  Hydrophobic surface: 355.845  Hydrophilic surface: 167.658
 
 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:


MMs00014769
ACROSORGANICS-ZINC02579363