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PUBCHEM-ZINC01854232

 MMsINC code: MMs02827473
Type: Neutral
Formula: C22H27NO5
SMILES:   o1c2c(ccc3c2cccc3OCC(O)CNC(C)C)c(C(OCC)=O)c1C
InChI:   InChI=1/C22H27NO5/c1-5-26-22(25)20-14(4)28-21-17-7-6-8-19(16(17)9-10-18(20)21)27-12-15(24)11-23-13(2)3/h6-10,13,15,23-24H,5,11-12H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -5.99962  SlogP: 3.80882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228694  Sterimol/B1: 2.16691  Sterimol/B2: 2.31199  Sterimol/B3: 4.70284
  Sterimol/B4: 9.5368  Sterimol/L: 20.5242 
 
 Surface and Volume Properties
  Accessible surface: 725.791  Positive charged surface: 467.138  Negative charged surface: 243.849  Volume: 382.125
  Hydrophobic surface: 563.006  Hydrophilic surface: 162.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02827474
PUBCHEM-ZINC01854232