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ENAMINE-ZINC02650011

 MMsINC code: MMs01274737
Type: Neutral
Formula: C21H24N2O8
SMILES:   O1c2c(cc([N+](=O)[O-])cc2CONC(=O)c2cc(OC)c(OCCCC)cc2)COC1
InChI:   InChI=1/C21H24N2O8/c1-3-4-7-29-18-6-5-14(10-19(18)27-2)21(24)22-31-12-16-9-17(23(25)26)8-15-11-28-13-30-20(15)16/h5-6,8-10H,3-4,7,11-13H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.429 g/mol  logS: -5.50958  SlogP: 4.0432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00695256  Sterimol/B1: 2.42501  Sterimol/B2: 2.78192  Sterimol/B3: 3.6399
  Sterimol/B4: 9.01628  Sterimol/L: 21.583 
 
 Surface and Volume Properties
  Accessible surface: 744.242  Positive charged surface: 493.61  Negative charged surface: 250.633  Volume: 388.375
  Hydrophobic surface: 512.998  Hydrophilic surface: 231.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.