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IBS-ZINC00110894

 MMsINC code: MMs01730096
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1cc(ccc1OC)CNCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H23NO4/c1-20-15-7-5-13(9-17(15)22-3)11-19-12-14-6-8-16(21-2)18(10-14)23-4/h5-10,19H,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -3.0948  SlogP: 3.5436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101122  Sterimol/B1: 2.11914  Sterimol/B2: 3.83729  Sterimol/B3: 5.81999
  Sterimol/B4: 7.31603  Sterimol/L: 17.0934 
 
 Surface and Volume Properties
  Accessible surface: 628.001  Positive charged surface: 513.325  Negative charged surface: 114.676  Volume: 320.25
  Hydrophobic surface: 568.439  Hydrophilic surface: 59.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01730097
IBS-ZINC00110894