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MDPI-ZINC03847187

 MMsINC code: MMs02180640
Type: Neutral
Formula: C17H19NO4
SMILES:   O(C)c1cc(ccc1O)C1c2cc(OC)c(O)cc2CNC1
InChI:   InChI=1/C17H19NO4/c1-21-16-6-10(3-4-14(16)19)13-9-18-8-11-5-15(20)17(22-2)7-12(11)13/h3-7,13,18-20H,8-9H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -2.32857  SlogP: 2.6165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211627  Sterimol/B1: 1.969  Sterimol/B2: 5.45496  Sterimol/B3: 6.10596
  Sterimol/B4: 6.62051  Sterimol/L: 13.132 
 
 Surface and Volume Properties
  Accessible surface: 526.192  Positive charged surface: 414.682  Negative charged surface: 111.511  Volume: 285.625
  Hydrophobic surface: 370.246  Hydrophilic surface: 155.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02180641
MDPI-ZINC03847187