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NCID-ZINC01667019

 MMsINC code: MMs02303130
Type: Neutral
Formula: C18H23NO5
SMILES:   O(C)c1c(cccc1OC)C(N)C(O)c1cccc(OC)c1OC
InChI:   InChI=1/C18H23NO5/c1-21-13-9-5-7-11(17(13)23-3)15(19)16(20)12-8-6-10-14(22-2)18(12)24-4/h5-10,15-16,20H,19H2,1-4H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.384 g/mol  logS: -2.81668  SlogP: 2.6454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047751  Sterimol/B1: 2.33051  Sterimol/B2: 3.68357  Sterimol/B3: 4.33488
  Sterimol/B4: 5.65893  Sterimol/L: 16.0558 
 
 Surface and Volume Properties
  Accessible surface: 550.629  Positive charged surface: 413.667  Negative charged surface: 136.962  Volume: 321.875
  Hydrophobic surface: 464.985  Hydrophilic surface: 85.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.