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CHEMBRIDGE-ZINC04845283

 MMsINC code: MMs00801639
Type: Neutral
Formula: C13H18BrNO
SMILES:   Brc1cc(C)c(OCCCNCC=C)cc1
InChI:   InChI=1/C13H18BrNO/c1-3-7-15-8-4-9-16-13-6-5-12(14)10-11(13)2/h3,5-6,10,15H,1,4,7-9H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.197 g/mol  logS: -3.15106  SlogP: 3.30202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223922  Sterimol/B1: 1.969  Sterimol/B2: 2.74373  Sterimol/B3: 2.76632
  Sterimol/B4: 6.81619  Sterimol/L: 18.2284 
 
 Surface and Volume Properties
  Accessible surface: 530.138  Positive charged surface: 306.442  Negative charged surface: 223.697  Volume: 258.75
  Hydrophobic surface: 450.469  Hydrophilic surface: 79.669
 
 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


MMs00801640
CHEMBRIDGE-ZINC04845283