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NCID-ZINC01673500

 MMsINC code: MMs02309357
Type: Ionized
Formula: C10H10BrO2-
SMILES:   BrCCCc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H11BrO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6H,1-2,7H2,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.092 g/mol  logS: -2.94506  SlogP: 1.37757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705358  Sterimol/B1: 2.43598  Sterimol/B2: 2.5184  Sterimol/B3: 4.45307
  Sterimol/B4: 4.84843  Sterimol/L: 13.5115 
 
 Surface and Volume Properties
  Accessible surface: 413.736  Positive charged surface: 177.607  Negative charged surface: 236.13  Volume: 196.25
  Hydrophobic surface: 230.312  Hydrophilic surface: 183.424
 
 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:


MMs02309356
NCID-ZINC01673500