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PUBCHEM-ZINC05649483

 MMsINC code: MMs03335544
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C)c1c2-c3c(CC4N(CCc(cc1OC)c24)CCC)ccc(O)c3OC
InChI:   InChI=1/C22H27NO4/c1-5-9-23-10-8-14-12-17(25-2)22(27-4)20-18(14)15(23)11-13-6-7-16(24)21(26-3)19(13)20/h6-7,12,15,24H,5,8-11H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.36862  SlogP: 4.04574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865802  Sterimol/B1: 3.5053  Sterimol/B2: 3.97087  Sterimol/B3: 5.94191
  Sterimol/B4: 7.33845  Sterimol/L: 14.9337 
 
 Surface and Volume Properties
  Accessible surface: 615.662  Positive charged surface: 497.952  Negative charged surface: 113.568  Volume: 359.875
  Hydrophobic surface: 546.928  Hydrophilic surface: 68.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03335545
PUBCHEM-ZINC05649483