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BACHEM-ZINC02389724

 MMsINC code: MMs00482969
Type: Neutral
Formula: C23H21NO4
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccc(cc1)-c1ccccc1)C(O)=O
InChI:   InChI=1/C23H21NO4/c25-22(26)21(24-23(27)28-16-18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)19-9-5-2-6-10-19/h1-14,21H,15-16H2,(H,24,27)(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -5.85942  SlogP: 4.54207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671786  Sterimol/B1: 2.63478  Sterimol/B2: 3.19915  Sterimol/B3: 3.97845
  Sterimol/B4: 11.351  Sterimol/L: 17.0499 
 
 Surface and Volume Properties
  Accessible surface: 675.811  Positive charged surface: 358.773  Negative charged surface: 306.525  Volume: 366.5
  Hydrophobic surface: 540.362  Hydrophilic surface: 135.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00482970
BACHEM-ZINC02389724