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IBS-ZINC00192529

 MMsINC code: MMs01731942
Type: Neutral
Formula: C17H24N2O4
SMILES:   O(CC(O)CNC(C)C)c1cc2c([nH]cc2CC(OC)=O)cc1
InChI:   InChI=1/C17H24N2O4/c1-11(2)18-9-13(20)10-23-14-4-5-16-15(7-14)12(8-19-16)6-17(21)22-3/h4-5,7-8,11,13,18-20H,6,9-10H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -2.38718  SlogP: 1.62107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0319378  Sterimol/B1: 2.54484  Sterimol/B2: 3.86266  Sterimol/B3: 4.64811
  Sterimol/B4: 6.33267  Sterimol/L: 18.4462 
 
 Surface and Volume Properties
  Accessible surface: 624.276  Positive charged surface: 450.686  Negative charged surface: 170.802  Volume: 318
  Hydrophobic surface: 435.413  Hydrophilic surface: 188.863
 
 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


MMs01731943
IBS-ZINC00192529