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CHEMBLOCK-ZINC01130433

 MMsINC code: MMs00516891
Type: Neutral
Formula: C18H20BrNO4
SMILES:   Brc1oc(cc1)C(=O)NCC1(CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C18H20BrNO4/c1-22-14-4-2-13(3-5-14)18(8-10-23-11-9-18)12-20-17(21)15-6-7-16(19)24-15/h2-7H,8-12H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.265 g/mol  logS: -5.00812  SlogP: 3.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210403  Sterimol/B1: 3.41985  Sterimol/B2: 4.00586  Sterimol/B3: 4.4588
  Sterimol/B4: 10.0814  Sterimol/L: 13.444 
 
 Surface and Volume Properties
  Accessible surface: 605.929  Positive charged surface: 358.826  Negative charged surface: 247.103  Volume: 331.625
  Hydrophobic surface: 542.267  Hydrophilic surface: 63.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.