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CHEMDIV-ZINC03188174

 MMsINC code: MMs00910210
Type: Ionized
Formula: C14H17BrNO4-
SMILES:   Brc1ccc(OCC(=O)NC(CC(C)C)C(=O)[O-])cc1
InChI:   InChI=1/C14H18BrNO4/c1-9(2)7-12(14(18)19)16-13(17)8-20-11-5-3-10(15)4-6-11/h3-6,9,12H,7-8H2,1-2H3,(H,16,17)(H,18,19)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.197 g/mol  logS: -4.51393  SlogP: 1.1087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719091  Sterimol/B1: 2.4341  Sterimol/B2: 2.57289  Sterimol/B3: 4.83617
  Sterimol/B4: 6.99218  Sterimol/L: 16.6571 
 
 Surface and Volume Properties
  Accessible surface: 560.029  Positive charged surface: 280.594  Negative charged surface: 279.435  Volume: 287.625
  Hydrophobic surface: 403.841  Hydrophilic surface: 156.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00910209
CHEMDIV-ZINC03188174