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CHEMBRIDGE-ZINC02899991

 MMsINC code: MMs00738670
Type: Neutral
Formula: C13H20BrNO
SMILES:   Brc1ccccc1OCCCNC(C)(C)C
InChI:   InChI=1/C13H20BrNO/c1-13(2,3)15-9-6-10-16-12-8-5-4-7-11(12)14/h4-5,7-8,15H,6,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.213 g/mol  logS: -3.47599  SlogP: 3.6061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455431  Sterimol/B1: 2.3998  Sterimol/B2: 3.13881  Sterimol/B3: 4.84586
  Sterimol/B4: 6.22904  Sterimol/L: 15.8648 
 
 Surface and Volume Properties
  Accessible surface: 518.508  Positive charged surface: 298.845  Negative charged surface: 219.663  Volume: 262.125
  Hydrophobic surface: 447.463  Hydrophilic surface: 71.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00738671
CHEMBRIDGE-ZINC02899991