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BACHEM-ZINC02243684

 MMsINC code: MMs00482786
Type: Neutral
Formula: C22H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(O)=O)C1CCCC1
InChI:   InChI=1/C22H23NO4/c24-21(25)20(14-7-1-2-8-14)23-22(26)27-13-19-17-11-5-3-9-15(17)16-10-4-6-12-18(16)19/h3-6,9-12,14,19-20H,1-2,7-8,13H2,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -5.74763  SlogP: 4.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362679  Sterimol/B1: 3.3399  Sterimol/B2: 3.47578  Sterimol/B3: 3.72291
  Sterimol/B4: 7.82104  Sterimol/L: 17.9108 
 
 Surface and Volume Properties
  Accessible surface: 638.695  Positive charged surface: 394.029  Negative charged surface: 234.652  Volume: 353.5
  Hydrophobic surface: 526.062  Hydrophilic surface: 112.633
 
 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


MMs00482787
BACHEM-ZINC02243684