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NCID-ZINC01651263

 MMsINC code: MMs02290725
Type: Neutral
Formula: C19H21NO4
SMILES:   O(C)c1c2-c3cc(O)c(OC)cc3CC3N(CCc(cc1O)c23)C
InChI:   InChI=1/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-14(21)16(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.38 g/mol  logS: -3.42731  SlogP: 2.96254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698876  Sterimol/B1: 2.07948  Sterimol/B2: 2.94275  Sterimol/B3: 3.51574
  Sterimol/B4: 9.7107  Sterimol/L: 13.8154 
 
 Surface and Volume Properties
  Accessible surface: 544.369  Positive charged surface: 440.004  Negative charged surface: 98.9076  Volume: 306.75
  Hydrophobic surface: 437.117  Hydrophilic surface: 107.252
 
 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


MMs02290726
NCID-ZINC01651263