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MDPI-ZINC03847223

 MMsINC code: MMs02180698
Type: Neutral
Formula: C15H17NO3
SMILES:   Oc1cc(ccc1O)CCNCc1cc(O)ccc1
InChI:   InChI=1/C15H17NO3/c17-13-3-1-2-12(8-13)10-16-7-6-11-4-5-14(18)15(19)9-11/h1-5,8-9,16-19H,6-7,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -1.8689  SlogP: 2.40207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297017  Sterimol/B1: 2.46504  Sterimol/B2: 2.90195  Sterimol/B3: 3.37132
  Sterimol/B4: 5.35865  Sterimol/L: 17.1158 
 
 Surface and Volume Properties
  Accessible surface: 528.512  Positive charged surface: 342.818  Negative charged surface: 185.695  Volume: 256.125
  Hydrophobic surface: 357.222  Hydrophilic surface: 171.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02180699
MDPI-ZINC03847223