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OAKWOOD-ZINC04299279

 MMsINC code: MMs02552885
Type: Neutral
Formula: C14H18BrNO5
SMILES:   Brc1cc(ccc1)C(O)C(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C14H18BrNO5/c1-14(2,3)21-13(20)16-10(12(18)19)11(17)8-5-4-6-9(15)7-8/h4-7,10-11,17H,1-3H3,(H,16,20)(H,18,19)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.204 g/mol  logS: -3.47315  SlogP: 2.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149354  Sterimol/B1: 2.16194  Sterimol/B2: 4.64736  Sterimol/B3: 5.49097
  Sterimol/B4: 7.5012  Sterimol/L: 12.4868 
 
 Surface and Volume Properties
  Accessible surface: 547.541  Positive charged surface: 276.079  Negative charged surface: 271.462  Volume: 292
  Hydrophobic surface: 351.7  Hydrophilic surface: 195.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02552886
OAKWOOD-ZINC04299279