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CHEMBLOCK-ZINC04523598

 MMsINC code: MMs00554831
Type: Neutral
Formula: C21H26N2O5
SMILES:   O1CCN(CC1)Cc1[nH]c(C(OCc2ccccc2)=O)c(C)c1C(OCC)=O
InChI:   InChI=1/C21H26N2O5/c1-3-27-20(24)18-15(2)19(21(25)28-14-16-7-5-4-6-8-16)22-17(18)13-23-9-11-26-12-10-23/h4-8,22H,3,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -3.31591  SlogP: 3.22182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088868  Sterimol/B1: 2.4485  Sterimol/B2: 2.8819  Sterimol/B3: 5.13662
  Sterimol/B4: 9.63061  Sterimol/L: 17.8974 
 
 Surface and Volume Properties
  Accessible surface: 701.428  Positive charged surface: 496.808  Negative charged surface: 204.619  Volume: 376.375
  Hydrophobic surface: 572.934  Hydrophilic surface: 128.494
 
 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


MMs00554832
CHEMBLOCK-ZINC04523598