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PUBCHEM-ZINC04530746

 MMsINC code: MMs03129597
Type: Ionized
Formula: C20H24NO5+
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C([NH3+])C1OCc1ccccc1
InChI:   InChI=1/C20H23NO5/c21-16-17(22)18-15(12-24-19(26-18)14-9-5-2-6-10-14)25-20(16)23-11-13-7-3-1-4-8-13/h1-10,15-20,22H,11-12,21H2/p+1/t15-,16+,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.414 g/mol  logS: -3.22047  SlogP: 1.3756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513854  Sterimol/B1: 3.33616  Sterimol/B2: 3.8587  Sterimol/B3: 3.9633
  Sterimol/B4: 5.20813  Sterimol/L: 20.3219 
 
 Surface and Volume Properties
  Accessible surface: 639.979  Positive charged surface: 434.171  Negative charged surface: 205.809  Volume: 343.125
  Hydrophobic surface: 530.807  Hydrophilic surface: 109.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs03129596
PUBCHEM-ZINC04530746