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NCID-ZINC05567539

 MMsINC code: MMs02476104
Type: Ionized
Formula: C23H28N2O6
SMILES:   O1CC(O)C(O)C([O-])C1(O)C[NH2+]CCc1c2cc(OCc3ccccc3)ccc2[nH]c1
InChI:   InChI=1/C23H27N2O6/c26-20-13-31-23(29,22(28)21(20)27)14-24-9-8-16-11-25-19-7-6-17(10-18(16)19)30-12-15-4-2-1-3-5-15/h1-7,10-11,20-22,24-27,29H,8-9,12-14H2/q-1/p+1/t20-,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.485 g/mol  logS: -2.87944  SlogP: 0.35887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405393  Sterimol/B1: 2.53833  Sterimol/B2: 3.3833  Sterimol/B3: 4.04144
  Sterimol/B4: 11.3648  Sterimol/L: 19.3806 
 
 Surface and Volume Properties
  Accessible surface: 733.781  Positive charged surface: 480.075  Negative charged surface: 249.426  Volume: 404.125
  Hydrophobic surface: 534.037  Hydrophilic surface: 199.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02476103
NCID-ZINC05567539