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ENAMINE-ZINC04949299

 MMsINC code: MMs01569449
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3516 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: 0.134347  Sterimol/B1: 1.99797  Sterimol/B2: 2.91269  Sterimol/B3: 4.82894
  Sterimol/B4: 5.12425  Sterimol/L: 13.7115 
 
 Surface and Volume Properties
  Accessible surface: 438.532  Positive charged surface: 267.616  Negative charged surface: 170.916  Volume: 226
  Hydrophobic surface: 396.185  Hydrophilic surface: 42.347
 
 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


MMs01569450
ENAMINE-ZINC04949299