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PUBCHEM-ZINC02015870

 MMsINC code: MMs02852123
Type: Neutral
Formula: C7H15BrO
SMILES:   BrCCCCCCCO
InChI:   InChI=1/C7H15BrO/c8-6-4-2-1-3-5-7-9/h9H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.69987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.1 g/mol  logS: -1.80383  SlogP: 2.3241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0514012  Sterimol/B1: 2.36011  Sterimol/B2: 2.37508  Sterimol/B3: 2.37621
  Sterimol/B4: 3.03877  Sterimol/L: 14.5798 
 
 Surface and Volume Properties
  Accessible surface: 392.044  Positive charged surface: 256.124  Negative charged surface: 135.921  Volume: 172.625
  Hydrophobic surface: 242.449  Hydrophilic surface: 149.595
 
 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.