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PUBCHEM-ZINC01537194

 MMsINC code: MMs02813940
Type: Ionized
Formula: C18H24NO4+
SMILES:   Oc1cc(ccc1O)C(O)C[NH2+]CCCCc1ccc(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/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.393 g/mol  logS: -2.35896  SlogP: 1.51857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406398  Sterimol/B1: 2.63722  Sterimol/B2: 2.80712  Sterimol/B3: 4.42257
  Sterimol/B4: 5.15919  Sterimol/L: 20.6193 
 
 Surface and Volume Properties
  Accessible surface: 622.354  Positive charged surface: 425.025  Negative charged surface: 197.329  Volume: 321
  Hydrophobic surface: 421.765  Hydrophilic surface: 200.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02813939
PUBCHEM-ZINC01537194