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IBS-ZINC00522274

 MMsINC code: MMs01745365
Type: Neutral
Formula: C17H17NO5
SMILES:   O1C(C)=C(C(=O)N(CC)c2cc3OCOc3cc2)C(=CC1=O)C
InChI:   InChI=1/C17H17NO5/c1-4-18(12-5-6-13-14(8-12)22-9-21-13)17(20)16-10(2)7-15(19)23-11(16)3/h5-8H,4,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.325 g/mol  logS: -4.06505  SlogP: 2.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186347  Sterimol/B1: 2.07222  Sterimol/B2: 2.76  Sterimol/B3: 5.78556
  Sterimol/B4: 7.02714  Sterimol/L: 15.6761 
 
 Surface and Volume Properties
  Accessible surface: 515.031  Positive charged surface: 306.293  Negative charged surface: 208.738  Volume: 285.75
  Hydrophobic surface: 360.492  Hydrophilic surface: 154.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.