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APOLLO-ZINC00164993

 MMsINC code: MMs00047601
Type: Neutral
Formula: C10H10BrNO4
SMILES:   BrCC1(OCCO1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H10BrNO4/c11-7-10(15-5-6-16-10)8-1-3-9(4-2-8)12(13)14/h1-4H,5-7H2

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Potential Energy
Epot(MMFF94)=79.5771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.097 g/mol  logS: -3.73228  SlogP: 2.5008  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155814  Sterimol/B1: 2.43434  Sterimol/B2: 3.76853  Sterimol/B3: 3.87371
  Sterimol/B4: 4.71671  Sterimol/L: 12.5967 
 
 Surface and Volume Properties
  Accessible surface: 425.638  Positive charged surface: 205.49  Negative charged surface: 220.148  Volume: 211.375
  Hydrophobic surface: 257.703  Hydrophilic surface: 167.935
 
 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.