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PUBCHEM-ZINC00624045

 MMsINC code: MMs02714794
Type: Neutral
Formula: C18H20BrNO4
SMILES:   Brc1cc(cc(OCC)c1OC)CNc1cc2OCCOc2cc1
InChI:   InChI=1/C18H20BrNO4/c1-3-22-17-9-12(8-14(19)18(17)21-2)11-20-13-4-5-15-16(10-13)24-7-6-23-15/h4-5,8-10,20H,3,6-7,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.265 g/mol  logS: -4.7172  SlogP: 4.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545265  Sterimol/B1: 2.44178  Sterimol/B2: 3.51157  Sterimol/B3: 4.36633
  Sterimol/B4: 9.67625  Sterimol/L: 18.3475 
 
 Surface and Volume Properties
  Accessible surface: 631.995  Positive charged surface: 426.319  Negative charged surface: 205.676  Volume: 335
  Hydrophobic surface: 558.552  Hydrophilic surface: 73.443
 
 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: no related molecules available.