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FDA-ZINC03830323

 MMsINC code: MMs01726111
Type: Ionized
Formula: C28H32NO5+
SMILES:   O(C(=O)c1ccc(cc1)C)c1cc(ccc1OC(=O)c1ccc(cc1)C)C(O)C[NH2+]C(C
)(C)C
InChI:   InChI=1/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.566 g/mol  logS: -7.05604  SlogP: 4.23264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061992  Sterimol/B1: 2.47961  Sterimol/B2: 4.04737  Sterimol/B3: 4.21319
  Sterimol/B4: 10.5743  Sterimol/L: 20.2519 
 
 Surface and Volume Properties
  Accessible surface: 812.642  Positive charged surface: 510.94  Negative charged surface: 301.702  Volume: 470.25
  Hydrophobic surface: 662.002  Hydrophilic surface: 150.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01726110
FDA-ZINC03830323