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ENAMINE-ZINC03570937

 MMsINC code: MMs01513739
Type: Neutral
Formula: C19H19BrNO3+
SMILES:   Brc1ccc(cc1)C[NH+](CC1=CC(Oc2c1ccc(OC)c2)=O)C
InChI:   InChI=1/C19H18BrNO3/c1-21(11-13-3-5-15(20)6-4-13)12-14-9-19(22)24-18-10-16(23-2)7-8-17(14)18/h3-10H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.269 g/mol  logS: -5.56276  SlogP: 2.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750226  Sterimol/B1: 2.94402  Sterimol/B2: 4.40854  Sterimol/B3: 4.43776
  Sterimol/B4: 7.66544  Sterimol/L: 15.2445 
 
 Surface and Volume Properties
  Accessible surface: 603.871  Positive charged surface: 351.808  Negative charged surface: 252.063  Volume: 342.25
  Hydrophobic surface: 497.285  Hydrophilic surface: 106.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01513740
ENAMINE-ZINC03570937