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PUBCHEM-ZINC02561350

 MMsINC code: MMs02901129
Type: Neutral
Formula: C11H21BrO2
SMILES:   BrCCCCCCCCCC(OC)=O
InChI:   InChI=1/C11H21BrO2/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.14615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.191 g/mol  logS: -3.64035  SlogP: 3.6751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022581  Sterimol/B1: 2.37492  Sterimol/B2: 2.37594  Sterimol/B3: 2.8623
  Sterimol/B4: 3.13815  Sterimol/L: 19.7143 
 
 Surface and Volume Properties
  Accessible surface: 525.641  Positive charged surface: 368.098  Negative charged surface: 157.543  Volume: 242.875
  Hydrophobic surface: 385.382  Hydrophilic surface: 140.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.