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APOLLO-ZINC01576225

 MMsINC code: MMs00049499
Type: Neutral
Formula: C21H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -5.33445  SlogP: 4.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432526  Sterimol/B1: 2.62008  Sterimol/B2: 4.05944  Sterimol/B3: 4.06365
  Sterimol/B4: 7.64121  Sterimol/L: 16.6129 
 
 Surface and Volume Properties
  Accessible surface: 628.924  Positive charged surface: 367.526  Negative charged surface: 251.412  Volume: 344.75
  Hydrophobic surface: 471.957  Hydrophilic surface: 156.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00049500
APOLLO-ZINC01576225