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PUBCHEM-ZINC06017773

 MMsINC code: MMs03493638
Type: Neutral
Formula: C18H19NO4
SMILES:   O(C)c1cc2C3N(CCc2cc1O)Cc1cc(O)c(O)cc1C3
InChI:   InChI=1/C18H19NO4/c1-23-18-8-13-10(5-17(18)22)2-3-19-9-12-7-16(21)15(20)6-11(12)4-14(13)19/h5-8,14,20-22H,2-4,9H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -2.3565  SlogP: 2.82934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044619  Sterimol/B1: 2.39595  Sterimol/B2: 2.44736  Sterimol/B3: 3.50445
  Sterimol/B4: 8.61202  Sterimol/L: 15.4123 
 
 Surface and Volume Properties
  Accessible surface: 539.676  Positive charged surface: 397.332  Negative charged surface: 142.344  Volume: 292
  Hydrophobic surface: 376.964  Hydrophilic surface: 162.712
 
 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


MMs03493639
PUBCHEM-ZINC06017773