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ACROSORGANICS-ZINC00153864

 MMsINC code: MMs00004864
Type: Neutral
Formula: C9H8BrNO3
SMILES:   Brc1cc(cnc1)C(=O)CC(OC)=O
InChI:   InChI=1/C9H8BrNO3/c1-14-9(13)3-8(12)6-2-7(10)5-11-4-6/h2,4-5H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.071 g/mol  logS: -1.81213  SlogP: 1.5899  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0132797  Sterimol/B1: 2.37568  Sterimol/B2: 2.37747  Sterimol/B3: 3.56331
  Sterimol/B4: 3.99942  Sterimol/L: 14.4409 
 
 Surface and Volume Properties
  Accessible surface: 413.447  Positive charged surface: 239.988  Negative charged surface: 173.459  Volume: 195
  Hydrophobic surface: 325.989  Hydrophilic surface: 87.458
 
 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.