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PUBCHEM-ZINC05967184

 MMsINC code: MMs03466977
Type: Neutral
Formula: C17H22BrNO3
SMILES:   Brc1ccc(cc1)C(C(OC1CC2N(C(C1)CC2)C)=O)CO
InChI:   InChI=1/C17H22BrNO3/c1-19-13-6-7-14(19)9-15(8-13)22-17(21)16(10-20)11-2-4-12(18)5-3-11/h2-5,13-16,20H,6-10H2,1H3/t13-,14+,15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.271 g/mol  logS: -3.59314  SlogP: 2.6934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961183  Sterimol/B1: 3.16204  Sterimol/B2: 4.42766  Sterimol/B3: 4.94007
  Sterimol/B4: 5.26032  Sterimol/L: 16.7627 
 
 Surface and Volume Properties
  Accessible surface: 578.628  Positive charged surface: 369.731  Negative charged surface: 208.897  Volume: 318.125
  Hydrophobic surface: 508.474  Hydrophilic surface: 70.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03466978
PUBCHEM-ZINC05967184