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CHEMBRIDGE-ZINC04122026

 MMsINC code: MMs00762165
Type: Neutral
Formula: C21H25NO5
SMILES:   O(CC(O)CNC(=O)c1ccccc1C(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H25NO5/c1-21(2,3)14-8-10-16(11-9-14)27-13-15(23)12-22-19(24)17-6-4-5-7-18(17)20(25)26/h4-11,15,23H,12-13H2,1-3H3,(H,22,24)(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -5.16217  SlogP: 2.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279262  Sterimol/B1: 2.87249  Sterimol/B2: 3.42016  Sterimol/B3: 4.08789
  Sterimol/B4: 6.25585  Sterimol/L: 20.9618 
 
 Surface and Volume Properties
  Accessible surface: 674.254  Positive charged surface: 426.258  Negative charged surface: 247.996  Volume: 363
  Hydrophobic surface: 456.966  Hydrophilic surface: 217.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00762166
CHEMBRIDGE-ZINC04122026