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PUBCHEM-ZINC03742265

 MMsINC code: MMs03067219
Type: Neutral
Formula: C18H16BrNO2
SMILES:   Brc1ccccc1-c1[nH]c2c(cc(cc2C)C)c1CC(O)=O
InChI:   InChI=1/C18H16BrNO2/c1-10-7-11(2)17-13(8-10)14(9-16(21)22)18(20-17)12-5-3-4-6-15(12)19/h3-8,20H,9H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=61.7786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.235 g/mol  logS: -5.82561  SlogP: 4.84131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102496  Sterimol/B1: 3.90065  Sterimol/B2: 4.53171  Sterimol/B3: 4.79678
  Sterimol/B4: 6.40463  Sterimol/L: 14.8422 
 
 Surface and Volume Properties
  Accessible surface: 549.828  Positive charged surface: 288.977  Negative charged surface: 258.595  Volume: 304.375
  Hydrophobic surface: 449.463  Hydrophilic surface: 100.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03067220
PUBCHEM-ZINC03742265