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PUBCHEM-ZINC05640488

 MMsINC code: MMs03332209
Type: Neutral
Formula: C18H19NO4
SMILES:   O(C)c1ccc2c(CN3CC2c2cc(OC)c(O)cc2C3)c1O
InChI:   InChI=1/C18H19NO4/c1-22-16-4-3-11-13-8-19(9-14(11)18(16)21)7-10-5-15(20)17(23-2)6-12(10)13/h3-6,13,20-21H,7-9H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -2.58192  SlogP: 3.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210678  Sterimol/B1: 3.60207  Sterimol/B2: 3.65025  Sterimol/B3: 4.87283
  Sterimol/B4: 7.1042  Sterimol/L: 13.4323 
 
 Surface and Volume Properties
  Accessible surface: 531.456  Positive charged surface: 423.647  Negative charged surface: 107.809  Volume: 293.375
  Hydrophobic surface: 405.109  Hydrophilic surface: 126.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03332210
PUBCHEM-ZINC05640488