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ENAMINE-ZINC03344835

 MMsINC code: MMs01385540
Type: Neutral
Formula: C20H22BrNO4
SMILES:   Brc1cc(CO)c(OCC(=O)NC2CCCc3c2cccc3)c(c1)CO
InChI:   InChI=1/C20H22BrNO4/c21-16-8-14(10-23)20(15(9-16)11-24)26-12-19(25)22-18-7-3-5-13-4-1-2-6-17(13)18/h1-2,4,6,8-9,18,23-24H,3,5,7,10-12H2,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.303 g/mol  logS: -4.90902  SlogP: 3.63457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369147  Sterimol/B1: 2.75145  Sterimol/B2: 2.98086  Sterimol/B3: 3.75072
  Sterimol/B4: 8.29735  Sterimol/L: 17.9016 
 
 Surface and Volume Properties
  Accessible surface: 644.859  Positive charged surface: 376.534  Negative charged surface: 268.325  Volume: 358.375
  Hydrophobic surface: 496.947  Hydrophilic surface: 147.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.