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BACHEM-ZINC02244302

MMsINC code: MMs00482802

Type: Neutral
Formula: C19H17NO6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C19H17NO6/c21-17(22)9-16(18(23)24)20-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,25)(H,21,22)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.346 g/mol  logS: -3.96624  SlogP: 2.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358567  Sterimol/B1: 2.38376  Sterimol/B2: 3.52429  Sterimol/B3: 4.00884
  Sterimol/B4: 7.79205  Sterimol/L: 15.7526 
 
 Surface and Volume Properties
  Accessible surface: 603.651  Positive charged surface: 337.302  Negative charged surface: 256.617  Volume: 319.75
  Hydrophobic surface: 385.083  Hydrophilic surface: 218.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00482803
BACHEM-ZINC02244302