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PUBCHEM-ZINC02559362

 MMsINC code: MMs02900958
Type: Neutral
Formula: C18H19NO4
SMILES:   O(C)c1c2-c3cc(OC)c(O)cc3CC3NCCc(cc1O)c23
InChI:   InChI=1/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.29636  SlogP: 2.62034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774211  Sterimol/B1: 2.39182  Sterimol/B2: 4.15713  Sterimol/B3: 4.97241
  Sterimol/B4: 6.01785  Sterimol/L: 13.8055 
 
 Surface and Volume Properties
  Accessible surface: 513.764  Positive charged surface: 389.64  Negative charged surface: 118.585  Volume: 291.75
  Hydrophobic surface: 385.566  Hydrophilic surface: 128.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02900959
PUBCHEM-ZINC02559362