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BACHEM-ZINC02530815

 MMsINC code: MMs00483503
Type: Neutral
Formula: C20H21NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CCC)C(O)=O
InChI:   InChI=1/C20H21NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h3-6,8-11,17-18H,2,7,12H2,1H3,(H,21,24)(H,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -5.13268  SlogP: 3.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337598  Sterimol/B1: 2.82802  Sterimol/B2: 3.7379  Sterimol/B3: 4.05341
  Sterimol/B4: 7.47772  Sterimol/L: 16.6881 
 
 Surface and Volume Properties
  Accessible surface: 617.188  Positive charged surface: 366.838  Negative charged surface: 240.199  Volume: 329.75
  Hydrophobic surface: 465.378  Hydrophilic surface: 151.81
 
 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


MMs00483504
BACHEM-ZINC02530815