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PUBCHEM-ZINC05947225

 MMsINC code: MMs03456338
Type: Neutral
Formula: C12H14BrNO3
SMILES:   BrCCC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C12H14BrNO3/c13-7-6-11(15)14-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.152 g/mol  logS: -2.56377  SlogP: 1.58347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152918  Sterimol/B1: 3.11685  Sterimol/B2: 3.1722  Sterimol/B3: 3.72499
  Sterimol/B4: 8.20928  Sterimol/L: 12.7327 
 
 Surface and Volume Properties
  Accessible surface: 491.693  Positive charged surface: 244.529  Negative charged surface: 247.164  Volume: 245.375
  Hydrophobic surface: 279.615  Hydrophilic surface: 212.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs03456339
PUBCHEM-ZINC05947225