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ENAMINE-ZINC03394267

 MMsINC code: MMs01415723
Type: Neutral
Formula: C15H11BrClNO5
SMILES:   Brc1cc(OCCOC(=O)c2cc(Cl)ccc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C15H11BrClNO5/c16-10-2-1-3-12(8-10)22-6-7-23-15(19)13-9-11(17)4-5-14(13)18(20)21/h1-5,8-9H,6-7H2

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Potential Energy
Epot(MMFF94)=83.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.612 g/mol  logS: -6.22624  SlogP: 4.2465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483839  Sterimol/B1: 3.19404  Sterimol/B2: 4.33464  Sterimol/B3: 4.56886
  Sterimol/B4: 6.1986  Sterimol/L: 15.9624 
 
 Surface and Volume Properties
  Accessible surface: 593.877  Positive charged surface: 229.974  Negative charged surface: 363.903  Volume: 301.25
  Hydrophobic surface: 492.72  Hydrophilic surface: 101.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.