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MDPI-ZINC03847470

 MMsINC code: MMs02180990
Type: Neutral
Formula: C19H23NO3
SMILES:   O(C)c1cc2c(cc1O)C(N(CC2)C)CCc1ccc(O)cc1
InChI:   InChI=1/C19H23NO3/c1-20-10-9-14-11-19(23-2)18(22)12-16(14)17(20)8-5-13-3-6-15(21)7-4-13/h3-4,6-7,11-12,17,21-22H,5,8-10H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -2.79782  SlogP: 3.36364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883591  Sterimol/B1: 2.27902  Sterimol/B2: 3.16483  Sterimol/B3: 3.7129
  Sterimol/B4: 8.56183  Sterimol/L: 15.7952 
 
 Surface and Volume Properties
  Accessible surface: 560.517  Positive charged surface: 406.623  Negative charged surface: 153.894  Volume: 314
  Hydrophobic surface: 453.291  Hydrophilic surface: 107.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02180991
MDPI-ZINC03847470