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CHEMDIV-ZINC00208544

 MMsINC code: MMs00839950
Type: Ionized
Formula: C13H10BrO3-
SMILES:   Brc1ccc(cc1)-c1oc(cc1)CCC(=O)[O-]
InChI:   InChI=1/C13H11BrO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.124 g/mol  logS: -4.79526  SlogP: 2.39157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351071  Sterimol/B1: 2.73834  Sterimol/B2: 3.09008  Sterimol/B3: 3.45442
  Sterimol/B4: 5.62178  Sterimol/L: 15.9556 
 
 Surface and Volume Properties
  Accessible surface: 479.1  Positive charged surface: 207.214  Negative charged surface: 271.886  Volume: 236.125
  Hydrophobic surface: 379.714  Hydrophilic surface: 99.386
 
 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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MMs00839949
CHEMDIV-ZINC00208544