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OAKWOOD-ZINC04299279

 MMsINC code: MMs02552886
Type: Ionized
Formula: C14H17BrNO5-
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)/p-1/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.196 g/mol  logS: -3.7336  SlogP: 1.2212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199331  Sterimol/B1: 3.77214  Sterimol/B2: 4.38748  Sterimol/B3: 4.3992
  Sterimol/B4: 7.1695  Sterimol/L: 11.5609 
 
 Surface and Volume Properties
  Accessible surface: 522.179  Positive charged surface: 261.525  Negative charged surface: 260.653  Volume: 292
  Hydrophobic surface: 339.017  Hydrophilic surface: 183.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02552885
OAKWOOD-ZINC04299279