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IBS-ZINC04029830

 MMsINC code: MMs01876068
Type: Neutral
Formula: C16H15NO4
SMILES:   O1C=C(C(=O)c2cc(CCC)c(OC)cc12)c1nocc1
InChI:   InChI=1/C16H15NO4/c1-3-4-10-7-11-15(8-14(10)19-2)20-9-12(16(11)18)13-5-6-21-17-13/h5-9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.299 g/mol  logS: -4.29984  SlogP: 3.25187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239835  Sterimol/B1: 2.3934  Sterimol/B2: 2.44556  Sterimol/B3: 3.16783
  Sterimol/B4: 7.31403  Sterimol/L: 16.3242 
 
 Surface and Volume Properties
  Accessible surface: 518.543  Positive charged surface: 306.845  Negative charged surface: 211.698  Volume: 266.25
  Hydrophobic surface: 432.061  Hydrophilic surface: 86.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.