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PUBCHEM-ZINC03742561

 MMsINC code: MMs03067463
Type: Ionized
Formula: C21H21BrNO3-
SMILES:   Brc1cc(-c2[nH]c3c(cccc3C(C)C)c2CC(=O)[O-])c(OCC)cc1
InChI:   InChI=1/C21H22BrNO3/c1-4-26-18-9-8-13(22)10-17(18)21-16(11-19(24)25)15-7-5-6-14(12(2)3)20(15)23-21/h5-10,12,23H,4,11H2,1-3H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.307 g/mol  logS: -7.02017  SlogP: 4.41187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201373  Sterimol/B1: 2.48488  Sterimol/B2: 2.57426  Sterimol/B3: 6.45345
  Sterimol/B4: 9.82387  Sterimol/L: 14.5477 
 
 Surface and Volume Properties
  Accessible surface: 611.262  Positive charged surface: 314.937  Negative charged surface: 292.382  Volume: 368.5
  Hydrophobic surface: 470.671  Hydrophilic surface: 140.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03067462
PUBCHEM-ZINC03742561