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NCID-ZINC01610646

 MMsINC code: MMs02261492
Type: Neutral
Formula: C9H10BrNO2
SMILES:   Brc1c(cc(cc1N)C(OC)=O)C
InChI:   InChI=1/C9H10BrNO2/c1-5-3-6(9(12)13-2)4-7(11)8(5)10/h3-4H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.088 g/mol  logS: -2.73835  SlogP: 2.12632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181855  Sterimol/B1: 2.37254  Sterimol/B2: 2.37836  Sterimol/B3: 2.51215
  Sterimol/B4: 6.72574  Sterimol/L: 12.5841 
 
 Surface and Volume Properties
  Accessible surface: 398.451  Positive charged surface: 232.478  Negative charged surface: 165.973  Volume: 190.5
  Hydrophobic surface: 309.572  Hydrophilic surface: 88.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.