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PEPTECH-ZINC02385809

MMsINC code: MMs02616262

Type: Neutral
Formula: C10H12BrNO2
SMILES:   Brc1ccc(cc1)CC(N)CC(O)=O
InChI:   InChI=1/C10H12BrNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.115 g/mol  logS: -2.07942  SlogP: 1.79357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977583  Sterimol/B1: 2.42541  Sterimol/B2: 3.11976  Sterimol/B3: 3.69476
  Sterimol/B4: 4.83467  Sterimol/L: 14.5162 
 
 Surface and Volume Properties
  Accessible surface: 424.836  Positive charged surface: 211.49  Negative charged surface: 213.345  Volume: 207.375
  Hydrophobic surface: 292.462  Hydrophilic surface: 132.374
 
 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: no related molecules available.