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ENAMINE-ZINC03327765

 MMsINC code: MMs01374502
Type: Neutral
Formula: C17H16N2O5
SMILES:   o1nc(C)c(COC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)c1C
InChI:   InChI=1/C17H16N2O5/c1-9-14(11(3)24-18-9)8-23-17(22)10(2)19-15(20)12-6-4-5-7-13(12)16(19)21/h4-7,10H,8H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.324 g/mol  logS: -3.71114  SlogP: 2.28574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761186  Sterimol/B1: 2.11152  Sterimol/B2: 2.75848  Sterimol/B3: 4.93419
  Sterimol/B4: 7.16377  Sterimol/L: 16.7776 
 
 Surface and Volume Properties
  Accessible surface: 567.69  Positive charged surface: 305.178  Negative charged surface: 262.512  Volume: 295
  Hydrophobic surface: 428.063  Hydrophilic surface: 139.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.