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PUBCHEM-ZINC01537194

 MMsINC code: MMs02813939
Type: Neutral
Formula: C18H23NO4
SMILES:   Oc1cc(ccc1O)C(O)CNCCCCc1ccc(O)cc1
InChI:   InChI=1/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.38335  SlogP: 2.54477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436338  Sterimol/B1: 3.0461  Sterimol/B2: 3.18421  Sterimol/B3: 4.03764
  Sterimol/B4: 4.92633  Sterimol/L: 20.9406 
 
 Surface and Volume Properties
  Accessible surface: 619.504  Positive charged surface: 416.397  Negative charged surface: 203.106  Volume: 312.125
  Hydrophobic surface: 418.918  Hydrophilic surface: 200.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02813940
PUBCHEM-ZINC01537194