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PUBCHEM-ZINC06524002

 MMsINC code: MMs03782074
Type: Neutral
Formula: C11H13BrN2O4
SMILES:   Br\C=C\C1=CN(C2OC(CC2)CO)C(=O)NC1=O
InChI:   InChI=1/C11H13BrN2O4/c12-4-3-7-5-14(11(17)13-10(7)16)9-2-1-8(6-15)18-9/h3-5,8-9,15H,1-2,6H2,(H,13,16,17)/b4-3+/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.139 g/mol  logS: -2.05596  SlogP: 0.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10171  Sterimol/B1: 2.91668  Sterimol/B2: 3.6278  Sterimol/B3: 3.83909
  Sterimol/B4: 4.80411  Sterimol/L: 15.4473 
 
 Surface and Volume Properties
  Accessible surface: 481.136  Positive charged surface: 260.365  Negative charged surface: 220.77  Volume: 241.875
  Hydrophobic surface: 327.331  Hydrophilic surface: 153.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.