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IBS-ZINC02159147

 MMsINC code: MMs01797326
Type: Neutral
Formula: C19H25NO4
SMILES:   O1c2c(cc3OCOc3c2)C(=CC1=O)CN(CC(C)C)CC(C)C
InChI:   InChI=1/C19H25NO4/c1-12(2)8-20(9-13(3)4)10-14-5-19(21)24-16-7-18-17(6-15(14)16)22-11-23-18/h5-7,12-13H,8-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -4.09508  SlogP: 3.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177763  Sterimol/B1: 3.55915  Sterimol/B2: 4.79497  Sterimol/B3: 5.7229
  Sterimol/B4: 6.03413  Sterimol/L: 14.7955 
 
 Surface and Volume Properties
  Accessible surface: 561.033  Positive charged surface: 374.378  Negative charged surface: 186.655  Volume: 326.5
  Hydrophobic surface: 362.148  Hydrophilic surface: 198.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01797327
IBS-ZINC02159147