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PUBCHEM-ZINC00268321

 MMsINC code: MMs02648329
Type: Neutral
Formula: C9H11BrNO2+
SMILES:   BrC(C[n+]1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C9H10BrNO2/c1-7-2-4-11(5-3-7)6-8(10)9(12)13/h2-5,8H,6H2,1H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.096 g/mol  logS: -1.55965  SlogP: 1.81692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635226  Sterimol/B1: 3.22468  Sterimol/B2: 3.34304  Sterimol/B3: 3.54926
  Sterimol/B4: 4.04124  Sterimol/L: 12.9346 
 
 Surface and Volume Properties
  Accessible surface: 402.949  Positive charged surface: 224.452  Negative charged surface: 178.497  Volume: 194
  Hydrophobic surface: 212.311  Hydrophilic surface: 190.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02648330
PUBCHEM-ZINC00268321