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MAYBRIDGE-ZINC01673211

 MMsINC code: MMs02157995
Type: Ionized
Formula: C10H10BrO2-
SMILES:   Brc1ccc(cc1)CCCC(=O)[O-]
InChI:   InChI=1/C10H11BrO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.092 g/mol  logS: -3.16373  SlogP: 1.52167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917592  Sterimol/B1: 2.43268  Sterimol/B2: 2.7959  Sterimol/B3: 4.17043
  Sterimol/B4: 4.85215  Sterimol/L: 14.514 
 
 Surface and Volume Properties
  Accessible surface: 417.651  Positive charged surface: 181.461  Negative charged surface: 236.19  Volume: 195
  Hydrophobic surface: 318.064  Hydrophilic surface: 99.587
 
 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:


MMs02157994
MAYBRIDGE-ZINC01673211