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PUBCHEM-ZINC01542891

 MMsINC code: MMs02814080
Type: Neutral
Formula: C20H27NO4
SMILES:   O(C)c1cc(ccc1OC)CCNCC(O)COc1cc(ccc1)C
InChI:   InChI=1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.439 g/mol  logS: -3.40371  SlogP: 2.58419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436239  Sterimol/B1: 3.3623  Sterimol/B2: 4.17604  Sterimol/B3: 5.16948
  Sterimol/B4: 5.32656  Sterimol/L: 22.2634 
 
 Surface and Volume Properties
  Accessible surface: 689.454  Positive charged surface: 508.796  Negative charged surface: 180.658  Volume: 355.125
  Hydrophobic surface: 605.321  Hydrophilic surface: 84.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02814081
PUBCHEM-ZINC01542891