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BACHEM-ZINC02384875

 MMsINC code: MMs00482917
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2577 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: 0.0966295  Sterimol/B1: 2.15772  Sterimol/B2: 3.59247  Sterimol/B3: 6.67275
  Sterimol/B4: 7.56671  Sterimol/L: 17.2269 
 
 Surface and Volume Properties
  Accessible surface: 646.942  Positive charged surface: 396.361  Negative charged surface: 240.407  Volume: 348.625
  Hydrophobic surface: 496.732  Hydrophilic surface: 150.21
 
 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


MMs00482918
BACHEM-ZINC02384875