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IBS-ZINC05482716

 MMsINC code: MMs01952256
Type: Neutral
Formula: C13H15BrN2O2
SMILES:   Brc1cc2cc([nH]c2cc1)C(=O)NCCCOC
InChI:   InChI=1/C13H15BrN2O2/c1-18-6-2-5-15-13(17)12-8-9-7-10(14)3-4-11(9)16-12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=19.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.179 g/mol  logS: -3.40863  SlogP: 2.6967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00962687  Sterimol/B1: 2.37463  Sterimol/B2: 2.37604  Sterimol/B3: 3.55664
  Sterimol/B4: 4.80457  Sterimol/L: 19.0798 
 
 Surface and Volume Properties
  Accessible surface: 531.606  Positive charged surface: 310.785  Negative charged surface: 216.006  Volume: 259.5
  Hydrophobic surface: 449.765  Hydrophilic surface: 81.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.