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NCID-ZINC01584909

 MMsINC code: MMs02241444
Type: Neutral
Formula: C7H15BrO2
SMILES:   BrCCCOCCC(O)C
InChI:   InChI=1/C7H15BrO2/c1-7(9)3-6-10-5-2-4-8/h7,9H,2-6H2,1H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.73766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.099 g/mol  logS: -1.35492  SlogP: 1.5589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046939  Sterimol/B1: 2.47846  Sterimol/B2: 2.65148  Sterimol/B3: 2.74688
  Sterimol/B4: 3.84732  Sterimol/L: 14.7082 
 
 Surface and Volume Properties
  Accessible surface: 414.813  Positive charged surface: 268.653  Negative charged surface: 146.161  Volume: 180.5
  Hydrophobic surface: 248.662  Hydrophilic surface: 166.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.