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PUBCHEM-ZINC02044202

 MMsINC code: MMs02864297
Type: Neutral
Formula: C7H12BrNO3
SMILES:   BrC(C(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C7H12BrNO3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.081 g/mol  logS: -1.58323  SlogP: 1.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667549  Sterimol/B1: 2.15668  Sterimol/B2: 2.91707  Sterimol/B3: 4.55932
  Sterimol/B4: 4.84954  Sterimol/L: 12.7176 
 
 Surface and Volume Properties
  Accessible surface: 394.43  Positive charged surface: 214.012  Negative charged surface: 180.418  Volume: 180.375
  Hydrophobic surface: 142.681  Hydrophilic surface: 251.749
 
 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


MMs02864298
PUBCHEM-ZINC02044202