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CHEMBRIDGE-ZINC03003510

 MMsINC code: MMs00751447
Type: Neutral
Formula: C12H18BrNO3
SMILES:   Brc1cc(OCCOCCNCCO)ccc1
InChI:   InChI=1/C12H18BrNO3/c13-11-2-1-3-12(10-11)17-9-8-16-7-5-14-4-6-15/h1-3,10,14-15H,4-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.184 g/mol  logS: -2.23269  SlogP: 1.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10935  Sterimol/B1: 2.44442  Sterimol/B2: 3.23211  Sterimol/B3: 5.45222
  Sterimol/B4: 6.20708  Sterimol/L: 14.9878 
 
 Surface and Volume Properties
  Accessible surface: 552.485  Positive charged surface: 365.398  Negative charged surface: 187.087  Volume: 262.375
  Hydrophobic surface: 477.884  Hydrophilic surface: 74.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00751448
CHEMBRIDGE-ZINC03003510