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PUBCHEM-ZINC03676884

 MMsINC code: MMs03039027
Type: Neutral
Formula: C9H10BrNO2
SMILES:   Brc1cc(cc(c1)C)C(N)C(O)=O
InChI:   InChI=1/C9H10BrNO2/c1-5-2-6(4-7(10)3-5)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.088 g/mol  logS: -2.60995  SlogP: 1.93742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172611  Sterimol/B1: 2.62117  Sterimol/B2: 3.33075  Sterimol/B3: 3.56035
  Sterimol/B4: 6.97243  Sterimol/L: 10.5928 
 
 Surface and Volume Properties
  Accessible surface: 402.092  Positive charged surface: 189.909  Negative charged surface: 212.183  Volume: 189.625
  Hydrophobic surface: 257.879  Hydrophilic surface: 144.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03039028
PUBCHEM-ZINC03676884