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SIAL-ZINC04521287

 MMsINC code: MMs03916547
Type: Ionized
Formula: C15H28BrO2-
SMILES:   BrCCCCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C15H29BrO2/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h1-14H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.291 g/mol  logS: -6.06457  SlogP: 4.2025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0148624  Sterimol/B1: 2.37787  Sterimol/B2: 2.37839  Sterimol/B3: 2.4437
  Sterimol/B4: 3.86019  Sterimol/L: 24.3191 
 
 Surface and Volume Properties
  Accessible surface: 631.189  Positive charged surface: 425.506  Negative charged surface: 205.683  Volume: 309.5
  Hydrophobic surface: 442.032  Hydrophilic surface: 189.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03916546
SIAL-ZINC04521287