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ENAMINE-ZINC03887300

 MMsINC code: MMs01528490
Type: Neutral
Formula: C12H13BrNO3-
SMILES:   Brc1ccc(cc1)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C12H14BrNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.144 g/mol  logS: -3.60844  SlogP: 0.9534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997602  Sterimol/B1: 3.1432  Sterimol/B2: 3.15271  Sterimol/B3: 4.65596
  Sterimol/B4: 4.6775  Sterimol/L: 14.6811 
 
 Surface and Volume Properties
  Accessible surface: 475.004  Positive charged surface: 206.904  Negative charged surface: 268.1  Volume: 243.5
  Hydrophobic surface: 333.798  Hydrophilic surface: 141.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01528491
ENAMINE-ZINC03887300