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ALFAAESAR-ZINC04521508

 MMsINC code: MMs00024855
Type: Neutral
Formula: C21H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCCC)C(O)=O
InChI:   InChI=1/C21H23NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -5.6479  SlogP: 4.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356569  Sterimol/B1: 2.5676  Sterimol/B2: 3.49307  Sterimol/B3: 4.02675
  Sterimol/B4: 8.83848  Sterimol/L: 16.9329 
 
 Surface and Volume Properties
  Accessible surface: 643.689  Positive charged surface: 393.542  Negative charged surface: 239.884  Volume: 349.75
  Hydrophobic surface: 492.688  Hydrophilic surface: 151.001
 
 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


MMs00024856
ALFAAESAR-ZINC04521508