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PUBCHEM-ZINC05792998

 MMsINC code: MMs03388264
Type: Neutral
Formula: C10H20BrNO
SMILES:   BrCCNC(=O)C(CCCC)CC
InChI:   InChI=1/C10H20BrNO/c1-3-5-6-9(4-2)10(13)12-8-7-11/h9H,3-8H2,1-2H3,(H,12,13)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.18 g/mol  logS: -3.32842  SlogP: 2.7139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0827323  Sterimol/B1: 2.55077  Sterimol/B2: 2.64356  Sterimol/B3: 3.63268
  Sterimol/B4: 5.5335  Sterimol/L: 15.9963 
 
 Surface and Volume Properties
  Accessible surface: 474.891  Positive charged surface: 296.198  Negative charged surface: 178.693  Volume: 228.875
  Hydrophobic surface: 298.717  Hydrophilic surface: 176.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.