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ENAMINE-ZINC04949287

 MMsINC code: MMs01569447
Type: Neutral
Formula: C11H16BrNO
SMILES:   Brc1ccc(cc1)C(O)(CN(C)C)C
InChI:   InChI=1/C11H16BrNO/c1-11(14,8-13(2)3)9-4-6-10(12)7-5-9/h4-7,14H,8H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.159 g/mol  logS: -2.47139  SlogP: 2.5297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130412  Sterimol/B1: 2.02118  Sterimol/B2: 2.8612  Sterimol/B3: 4.8731
  Sterimol/B4: 5.04554  Sterimol/L: 13.7017 
 
 Surface and Volume Properties
  Accessible surface: 435.663  Positive charged surface: 265.975  Negative charged surface: 169.688  Volume: 226.125
  Hydrophobic surface: 392.825  Hydrophilic surface: 42.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01569448
ENAMINE-ZINC04949287