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NCID-ZINC01625057

 MMsINC code: MMs02271910
Type: Neutral
Formula: C14H15BrO4
SMILES:   Brc1cc(ccc1)C=C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C14H15BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-6-5-7-11(15)8-10/h5-9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.174 g/mol  logS: -4.435  SlogP: 2.9587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573874  Sterimol/B1: 2.55792  Sterimol/B2: 2.62625  Sterimol/B3: 4.57967
  Sterimol/B4: 7.85388  Sterimol/L: 14.5409 
 
 Surface and Volume Properties
  Accessible surface: 521.499  Positive charged surface: 293.431  Negative charged surface: 228.068  Volume: 273.5
  Hydrophobic surface: 425.271  Hydrophilic surface: 96.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.