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AURORAFEINCHEMIE-ZINC03196068

 MMsINC code: MMs00455695
Type: Neutral
Formula: C17H19NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(CCC)C(O)=O)c2)C(=CC1=O)C
InChI:   InChI=1/C17H19NO6/c1-3-4-13(17(21)22)18-15(19)9-23-11-5-6-12-10(2)7-16(20)24-14(12)8-11/h5-8,13H,3-4,9H2,1-2H3,(H,18,19)(H,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.34 g/mol  logS: -4.36439  SlogP: 1.7572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428314  Sterimol/B1: 2.19887  Sterimol/B2: 2.50838  Sterimol/B3: 4.65583
  Sterimol/B4: 6.89019  Sterimol/L: 17.9593 
 
 Surface and Volume Properties
  Accessible surface: 602.245  Positive charged surface: 366.126  Negative charged surface: 236.119  Volume: 304.75
  Hydrophobic surface: 378.256  Hydrophilic surface: 223.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00455696
AURORAFEINCHEMIE-ZINC03196068