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CHEMBRIDGE-ZINC05013408

 MMsINC code: MMs00826345
Type: Neutral
Formula: C11H16BrNO
SMILES:   Brc1ccccc1OCCCCNC
InChI:   InChI=1/C11H16BrNO/c1-13-8-4-5-9-14-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.159 g/mol  logS: -2.69613  SlogP: 2.8275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185239  Sterimol/B1: 2.37775  Sterimol/B2: 2.45406  Sterimol/B3: 3.94566
  Sterimol/B4: 5.36103  Sterimol/L: 15.9101 
 
 Surface and Volume Properties
  Accessible surface: 479.111  Positive charged surface: 309.073  Negative charged surface: 170.037  Volume: 228.5
  Hydrophobic surface: 452.976  Hydrophilic surface: 26.135
 
 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


MMs00826346
CHEMBRIDGE-ZINC05013408