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CHEMDIV-ZINC06876191

 MMsINC code: MMs01051375
Type: Neutral
Formula: C16H16N2O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)NCC=C
InChI:   InChI=1/C16H16N2O5/c1-2-5-17-16(19)9-20-8-12-7-14(23-18-12)11-3-4-13-15(6-11)22-10-21-13/h2-4,6-7H,1,5,8-10H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.313 g/mol  logS: -3.31943  SlogP: 2.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106757  Sterimol/B1: 2.21085  Sterimol/B2: 2.705  Sterimol/B3: 3.29034
  Sterimol/B4: 6.87011  Sterimol/L: 20.8081 
 
 Surface and Volume Properties
  Accessible surface: 587.56  Positive charged surface: 374.894  Negative charged surface: 212.666  Volume: 291.125
  Hydrophobic surface: 381.072  Hydrophilic surface: 206.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.