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MDPI-ZINC03847346

 MMsINC code: MMs02180838
Type: Neutral
Formula: C18H21NO3
SMILES:   O(C)c1cc2c(cc1O)C(N(CC2O)C)Cc1ccccc1
InChI:   InChI=1/C18H21NO3/c1-19-11-17(21)14-10-18(22-2)16(20)9-13(14)15(19)8-12-6-4-3-5-7-12/h3-7,9-10,15,17,20-21H,8,11H2,1-2H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.69399  SlogP: 2.85437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323678  Sterimol/B1: 2.80968  Sterimol/B2: 4.06532  Sterimol/B3: 4.43029
  Sterimol/B4: 7.46852  Sterimol/L: 12.6173 
 
 Surface and Volume Properties
  Accessible surface: 505.529  Positive charged surface: 375.061  Negative charged surface: 130.468  Volume: 294.75
  Hydrophobic surface: 413.44  Hydrophilic surface: 92.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02180839
MDPI-ZINC03847346