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PUBCHEM-ZINC04444799

 MMsINC code: MMs03121346
Type: Neutral
Formula: C19H16BrNO4
SMILES:   Brc1ccc(OCCOC(=O)c2c(noc2C)-c2ccccc2)cc1
InChI:   InChI=1/C19H16BrNO4/c1-13-17(18(21-25-13)14-5-3-2-4-6-14)19(22)24-12-11-23-16-9-7-15(20)8-10-16/h2-10H,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=88.0518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.244 g/mol  logS: -6.05664  SlogP: 4.64832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075086  Sterimol/B1: 2.43495  Sterimol/B2: 4.03116  Sterimol/B3: 4.03129
  Sterimol/B4: 9.59275  Sterimol/L: 18.138 
 
 Surface and Volume Properties
  Accessible surface: 637.635  Positive charged surface: 294.486  Negative charged surface: 343.149  Volume: 337
  Hydrophobic surface: 575.869  Hydrophilic surface: 61.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.