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NCID-ZINC01567112

 MMsINC code: MMs02228208
Type: Neutral
Formula: C19H19NO4
SMILES:   O1c2c(OC1)cc1CC3N(CCc4cc(OC)c(O)c(c34)-c1c2)C
InChI:   InChI=1/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -3.69398  SlogP: 2.97704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456701  Sterimol/B1: 2.16319  Sterimol/B2: 3.01701  Sterimol/B3: 3.30632
  Sterimol/B4: 10.341  Sterimol/L: 13.9913 
 
 Surface and Volume Properties
  Accessible surface: 531.928  Positive charged surface: 415.505  Negative charged surface: 107.788  Volume: 299.25
  Hydrophobic surface: 431.74  Hydrophilic surface: 100.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02228209
NCID-ZINC01567112