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CHEMBLOCK-ZINC04689302

 MMsINC code: MMs00569296
Type: Neutral
Formula: C19H21NO5
SMILES:   o1cccc1C(=O)NC(CC(O)=O)c1ccc(OC2CCCC2)cc1
InChI:   InChI=1/C19H21NO5/c21-18(22)12-16(20-19(23)17-6-3-11-24-17)13-7-9-15(10-8-13)25-14-4-1-2-5-14/h3,6-11,14,16H,1-2,4-5,12H2,(H,20,23)(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.379 g/mol  logS: -3.93454  SlogP: 3.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742171  Sterimol/B1: 2.45999  Sterimol/B2: 3.48526  Sterimol/B3: 4.11137
  Sterimol/B4: 9.79231  Sterimol/L: 16.5604 
 
 Surface and Volume Properties
  Accessible surface: 617.931  Positive charged surface: 376.794  Negative charged surface: 241.137  Volume: 325.75
  Hydrophobic surface: 483.007  Hydrophilic surface: 134.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00569297
CHEMBLOCK-ZINC04689302