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PUBCHEM-ZINC02032053

 MMsINC code: MMs02859106
Type: Neutral
Formula: C17H16BrNO2
SMILES:   Brc1oc2c(ccc(O)c2CN(C)C)c1-c1ccccc1
InChI:   InChI=1/C17H16BrNO2/c1-19(2)10-13-14(20)9-8-12-15(17(18)21-16(12)13)11-6-4-3-5-7-11/h3-9,20H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.224 g/mol  logS: -6.16774  SlogP: 4.8959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776154  Sterimol/B1: 3.22223  Sterimol/B2: 3.78016  Sterimol/B3: 4.03726
  Sterimol/B4: 6.60556  Sterimol/L: 15.3983 
 
 Surface and Volume Properties
  Accessible surface: 542.837  Positive charged surface: 330.643  Negative charged surface: 207.278  Volume: 298.75
  Hydrophobic surface: 494.853  Hydrophilic surface: 47.984
 
 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


MMs02859107
PUBCHEM-ZINC02032053