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NCID-ZINC01684277

 MMsINC code: MMs02317739
Type: Neutral
Formula: C10H11BrO2
SMILES:   Brc1ccc(OC(=O)CCC)cc1
InChI:   InChI=1/C10H11BrO2/c1-2-3-10(12)13-9-6-4-8(11)5-7-9/h4-7H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.1 g/mol  logS: -3.54578  SlogP: 3.1546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473692  Sterimol/B1: 2.90164  Sterimol/B2: 3.13062  Sterimol/B3: 3.69965
  Sterimol/B4: 3.7381  Sterimol/L: 14.7447 
 
 Surface and Volume Properties
  Accessible surface: 425.821  Positive charged surface: 214.65  Negative charged surface: 211.171  Volume: 198.375
  Hydrophobic surface: 369.341  Hydrophilic surface: 56.48
 
 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.