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IBS-ZINC02414095

 MMsINC code: MMs01856225
Type: Neutral
Formula: C21H20BrNO4
SMILES:   Brc1ccc(cc1)C=1C(=O)c2c(OC=1C)c(CN1CCOCC1)c(O)cc2
InChI:   InChI=1/C21H20BrNO4/c1-13-19(14-2-4-15(22)5-3-14)20(25)16-6-7-18(24)17(21(16)27-13)12-23-8-10-26-11-9-23/h2-7,24H,8-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.298 g/mol  logS: -5.45681  SlogP: 4.2596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0798938  Sterimol/B1: 2.51962  Sterimol/B2: 3.18402  Sterimol/B3: 4.90967
  Sterimol/B4: 7.72123  Sterimol/L: 17.4346 
 
 Surface and Volume Properties
  Accessible surface: 638.734  Positive charged surface: 382.966  Negative charged surface: 255.768  Volume: 361.875
  Hydrophobic surface: 550.483  Hydrophilic surface: 88.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01856226
IBS-ZINC02414095