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IBS-ZINC02155546

 MMsINC code: MMs01796703
Type: Neutral
Formula: C20H24N2O5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H24N2O5/c1-26-17-9-8-15(13-18(17)27-2)10-11-21-20(25)22-16(19(23)24)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3,(H,23,24)(H2,21,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.35967  SlogP: 2.24134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498649  Sterimol/B1: 2.74103  Sterimol/B2: 4.26778  Sterimol/B3: 4.77763
  Sterimol/B4: 6.95147  Sterimol/L: 18.0285 
 
 Surface and Volume Properties
  Accessible surface: 689.446  Positive charged surface: 474.301  Negative charged surface: 215.146  Volume: 359.125
  Hydrophobic surface: 531.696  Hydrophilic surface: 157.75
 
 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


MMs01796704
IBS-ZINC02155546