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CHEMBRIDGE-ZINC00465126

 MMsINC code: MMs00624463
Type: Neutral
Formula: C11H14BrNO
SMILES:   Brc1cc(ccc1)C(=O)CCN(C)C
InChI:   InChI=1/C11H14BrNO/c1-13(2)7-6-11(14)9-4-3-5-10(12)8-9/h3-5,8H,6-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.143 g/mol  logS: -2.55999  SlogP: 2.5835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389871  Sterimol/B1: 2.42211  Sterimol/B2: 3.57756  Sterimol/B3: 4.06275
  Sterimol/B4: 5.12512  Sterimol/L: 13.65 
 
 Surface and Volume Properties
  Accessible surface: 450.573  Positive charged surface: 269.413  Negative charged surface: 181.16  Volume: 219.25
  Hydrophobic surface: 415.87  Hydrophilic surface: 34.703
 
 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


MMs00624464
CHEMBRIDGE-ZINC00465126