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ACROSORGANICS-ZINC00621833

 MMsINC code: MMs00008057
Type: Neutral
Formula: C21H27NO4
SMILES:   O(C)c1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -3.47109  SlogP: 3.58814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372661  Sterimol/B1: 2.34335  Sterimol/B2: 4.45513  Sterimol/B3: 5.06131
  Sterimol/B4: 10.0743  Sterimol/L: 14.3484 
 
 Surface and Volume Properties
  Accessible surface: 602.218  Positive charged surface: 511.481  Negative charged surface: 90.7363  Volume: 356.75
  Hydrophobic surface: 567.141  Hydrophilic surface: 35.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00008058
ACROSORGANICS-ZINC00621833