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NIH-ZINC00114210

 MMsINC code: MMs02520232
Type: Neutral
Formula: C11H12BrNO4
SMILES:   Brc1ccc(OCC(=O)NC(C(O)=O)C)cc1
InChI:   InChI=1/C11H12BrNO4/c1-7(11(15)16)13-10(14)6-17-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.124 g/mol  logS: -3.02127  SlogP: 1.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334199  Sterimol/B1: 2.29598  Sterimol/B2: 2.85857  Sterimol/B3: 3.6255
  Sterimol/B4: 4.74675  Sterimol/L: 16.8855 
 
 Surface and Volume Properties
  Accessible surface: 492.105  Positive charged surface: 241.372  Negative charged surface: 250.734  Volume: 234.75
  Hydrophobic surface: 326.507  Hydrophilic surface: 165.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02520233
NIH-ZINC00114210