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CHEMBLOCK-ZINC04594235

 MMsINC code: MMs00560454
Type: Neutral
Formula: C21H26N2O5
SMILES:   O(C(=O)c1[nH]c(C)c(CN(Cc2ccccc2)C(=O)CCC(O)=O)c1C)CC
InChI:   InChI=1/C21H26N2O5/c1-4-28-21(27)20-14(2)17(15(3)22-20)13-23(18(24)10-11-19(25)26)12-16-8-6-5-7-9-16/h5-9,22H,4,10-13H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -2.73154  SlogP: 3.73464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062517  Sterimol/B1: 2.862  Sterimol/B2: 4.04068  Sterimol/B3: 4.06608
  Sterimol/B4: 9.52341  Sterimol/L: 18.6776 
 
 Surface and Volume Properties
  Accessible surface: 655.87  Positive charged surface: 422.319  Negative charged surface: 233.551  Volume: 373.875
  Hydrophobic surface: 442.084  Hydrophilic surface: 213.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00560455
CHEMBLOCK-ZINC04594235