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CHEMBLOCK-ZINC04421687

 MMsINC code: MMs00551259
Type: Neutral
Formula: C21H23N3O6
SMILES:   O(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(cc1)CCC(=O)N1CC
CCC1C
InChI:   InChI=1/C21H23N3O6/c1-15-4-2-3-11-22(15)21(25)10-7-16-5-8-19(9-6-16)30-20-13-17(23(26)27)12-18(14-20)24(28)29/h5-6,8-9,12-15H,2-4,7,10-11H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -5.81294  SlogP: 4.62887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059826  Sterimol/B1: 2.93196  Sterimol/B2: 3.06495  Sterimol/B3: 5.96891
  Sterimol/B4: 7.61812  Sterimol/L: 18.8411 
 
 Surface and Volume Properties
  Accessible surface: 680.968  Positive charged surface: 370.493  Negative charged surface: 310.475  Volume: 372
  Hydrophobic surface: 481.482  Hydrophilic surface: 199.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.