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PUBCHEM-ZINC02610057

 MMsINC code: MMs02906931
Type: Neutral
Formula: C8H10BrNO3
SMILES:   Brc1oc(cc1)C(=O)NCCOC
InChI:   InChI=1/C8H10BrNO3/c1-12-5-4-10-8(11)6-2-3-7(9)13-6/h2-3H,4-5H2,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=17.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.076 g/mol  logS: -2.82687  SlogP: 1.4183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326055  Sterimol/B1: 2.31268  Sterimol/B2: 3.28212  Sterimol/B3: 4.09997
  Sterimol/B4: 5.34706  Sterimol/L: 13.2058 
 
 Surface and Volume Properties
  Accessible surface: 433.381  Positive charged surface: 251.591  Negative charged surface: 181.79  Volume: 189.25
  Hydrophobic surface: 369.907  Hydrophilic surface: 63.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.