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MDPI-ZINC01719188

 MMsINC code: MMs02176033
Type: Ionized
Formula: C17H20NO4+
SMILES:   O(C)c1cc(ccc1O)C1c2cc(OC)c(O)cc2C[NH2+]C1
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/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.35 g/mol  logS: -2.30418  SlogP: 1.5903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181282  Sterimol/B1: 2.024  Sterimol/B2: 5.55642  Sterimol/B3: 6.38586
  Sterimol/B4: 6.65793  Sterimol/L: 13.7278 
 
 Surface and Volume Properties
  Accessible surface: 535.091  Positive charged surface: 427.42  Negative charged surface: 107.67  Volume: 292.875
  Hydrophobic surface: 388.613  Hydrophilic surface: 146.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02176032
MDPI-ZINC01719188