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ACROSORGANICS-ZINC02516938

 MMsINC code: MMs00013881
Type: Neutral
Formula: C15H20N2O5
SMILES:   OC(=O)CN(CC(=O)Nc1c(cc(cc1C)C)C)CC(O)=O
InChI:   InChI=1/C15H20N2O5/c1-9-4-10(2)15(11(3)5-9)16-12(18)6-17(7-13(19)20)8-14(21)22/h4-5H,6-8H2,1-3H3,(H,16,18)(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.334 g/mol  logS: -2.2714  SlogP: 1.02156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169454  Sterimol/B1: 3.04138  Sterimol/B2: 4.53015  Sterimol/B3: 4.82859
  Sterimol/B4: 5.7556  Sterimol/L: 15.3776 
 
 Surface and Volume Properties
  Accessible surface: 558.498  Positive charged surface: 356.088  Negative charged surface: 202.41  Volume: 288.5
  Hydrophobic surface: 360.316  Hydrophilic surface: 198.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00013882
ACROSORGANICS-ZINC02516938