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PUBCHEM-ZINC04474527

 MMsINC code: MMs03124573
Type: Neutral
Formula: C15H15BrN2O2
SMILES:   Brc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/N1CCCCC1
InChI:   InChI=1/C15H15BrN2O2/c16-12-6-4-11(5-7-12)14-17-13(15(19)20-14)10-18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.201 g/mol  logS: -4.79829  SlogP: 3.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363575  Sterimol/B1: 2.42599  Sterimol/B2: 3.09086  Sterimol/B3: 3.82543
  Sterimol/B4: 4.84574  Sterimol/L: 17.7413 
 
 Surface and Volume Properties
  Accessible surface: 528.524  Positive charged surface: 297.075  Negative charged surface: 231.449  Volume: 278
  Hydrophobic surface: 452.155  Hydrophilic surface: 76.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.