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OAKWOOD-ZINC04299318

 MMsINC code: MMs02552964
Type: Ionized
Formula: C14H17BrNO5-
SMILES:   Brc1ccc(cc1)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)8-4-6-9(15)7-5-8/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)=28.2242 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: 0.197192  Sterimol/B1: 3.55133  Sterimol/B2: 3.77307  Sterimol/B3: 5.84445
  Sterimol/B4: 7.16314  Sterimol/L: 11.5336 
 
 Surface and Volume Properties
  Accessible surface: 530.532  Positive charged surface: 263.996  Negative charged surface: 266.537  Volume: 293.625
  Hydrophobic surface: 346.661  Hydrophilic surface: 183.871
 
 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:


MMs02552963
OAKWOOD-ZINC04299318