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IBS-ZINC06662054

 MMsINC code: MMs01962421
Type: Ionized
Formula: C23H26NO5+
SMILES:   O\1c2c(C(=O)/C/1=C\c1cc(OC)ccc1OC)c(cc(O)c2C[NH+]1CCCC1)C
InChI:   InChI=1/C23H25NO5/c1-14-10-18(25)17(13-24-8-4-5-9-24)23-21(14)22(26)20(29-23)12-15-11-16(27-2)6-7-19(15)28-3/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3/p+1/b20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.463 g/mol  logS: -5.16066  SlogP: 2.77912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0873778  Sterimol/B1: 2.55307  Sterimol/B2: 3.10265  Sterimol/B3: 4.62271
  Sterimol/B4: 10.0923  Sterimol/L: 14.162 
 
 Surface and Volume Properties
  Accessible surface: 644.399  Positive charged surface: 495.663  Negative charged surface: 148.736  Volume: 388.125
  Hydrophobic surface: 545.097  Hydrophilic surface: 99.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01962420
IBS-ZINC06662054