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CHEMBLOCK-ZINC04689399

 MMsINC code: MMs00569349
Type: Neutral
Formula: C18H20N2O5
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)Nc1ccccc1)CC(O)=O
InChI:   InChI=1/C18H20N2O5/c1-24-15-9-8-12(10-16(15)25-2)14(11-17(21)22)20-18(23)19-13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,21,22)(H2,19,20,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.367 g/mol  logS: -3.17461  SlogP: 3.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990998  Sterimol/B1: 2.16703  Sterimol/B2: 3.78701  Sterimol/B3: 5.21215
  Sterimol/B4: 7.74454  Sterimol/L: 17.6478 
 
 Surface and Volume Properties
  Accessible surface: 606.791  Positive charged surface: 425.426  Negative charged surface: 181.365  Volume: 323.5
  Hydrophobic surface: 460.296  Hydrophilic surface: 146.495
 
 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


MMs00569350
CHEMBLOCK-ZINC04689399