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CHEMBRIDGE-ZINC04703016

 MMsINC code: MMs00778727
Type: Neutral
Formula: C18H21NO5
SMILES:   Oc1ccccc1\C=C/1\C(C(OCC)=O)=C(N(CCOC)C\1=O)C
InChI:   InChI=1/C18H21NO5/c1-4-24-18(22)16-12(2)19(9-10-23-3)17(21)14(16)11-13-7-5-6-8-15(13)20/h5-8,11,20H,4,9-10H2,1-3H3/b14-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -3.19366  SlogP: 2.1013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126158  Sterimol/B1: 2.92454  Sterimol/B2: 3.76865  Sterimol/B3: 4.48314
  Sterimol/B4: 9.30996  Sterimol/L: 14.6153 
 
 Surface and Volume Properties
  Accessible surface: 587.841  Positive charged surface: 426.39  Negative charged surface: 161.452  Volume: 319.625
  Hydrophobic surface: 473.215  Hydrophilic surface: 114.626
 
 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.