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NCID-ZINC01664670

 MMsINC code: MMs02300875
Type: Neutral
Formula: C21H26N2O6
SMILES:   O(C(=O)C1=N\C(=C\c2[nH]c(C)c(C(OCC)=O)c2C)\C(C(OCC)=O)=C1C)C
C
InChI:   InChI=1/C21H26N2O6/c1-7-27-19(24)16-11(4)14(22-13(16)6)10-15-17(20(25)28-8-2)12(5)18(23-15)21(26)29-9-3/h10,22H,7-9H2,1-6H3/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -4.28683  SlogP: 3.04644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417767  Sterimol/B1: 2.45878  Sterimol/B2: 2.9469  Sterimol/B3: 4.40703
  Sterimol/B4: 8.77857  Sterimol/L: 20.3053 
 
 Surface and Volume Properties
  Accessible surface: 695.937  Positive charged surface: 454.843  Negative charged surface: 241.094  Volume: 385.5
  Hydrophobic surface: 506.851  Hydrophilic surface: 189.086
 
 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: no related molecules available.