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NCID-ZINC01621877

 MMsINC code: MMs02269712
Type: Neutral
Formula: C7H11BrO2
SMILES:   BrC1CCCCC1C(O)=O
InChI:   InChI=1/C7H11BrO2/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.20492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.067 g/mol  logS: -1.70576  SlogP: 2.4446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168729  Sterimol/B1: 2.413  Sterimol/B2: 2.69037  Sterimol/B3: 3.12624
  Sterimol/B4: 6.45008  Sterimol/L: 9.91889 
 
 Surface and Volume Properties
  Accessible surface: 333.642  Positive charged surface: 192.378  Negative charged surface: 141.264  Volume: 158.875
  Hydrophobic surface: 178.37  Hydrophilic surface: 155.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02269713
NCID-ZINC01621877