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ENAMINE-ZINC04027033

 MMsINC code: MMs01530719
Type: Neutral
Formula: C19H20O8
SMILES:   O1c2c(C3=C(CCCC3)C1=O)c(OC(C(O)=O)C)cc(OC(C(O)=O)C)c2
InChI:   InChI=1/C19H20O8/c1-9(17(20)21)25-11-7-14(26-10(2)18(22)23)16-12-5-3-4-6-13(12)19(24)27-15(16)8-11/h7-10H,3-6H2,1-2H3,(H,20,21)(H,22,23)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.361 g/mol  logS: -4.79361  SlogP: 2.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647525  Sterimol/B1: 2.18916  Sterimol/B2: 4.16672  Sterimol/B3: 5.24251
  Sterimol/B4: 7.04643  Sterimol/L: 15.95 
 
 Surface and Volume Properties
  Accessible surface: 582.72  Positive charged surface: 368.071  Negative charged surface: 214.648  Volume: 329.75
  Hydrophobic surface: 308.523  Hydrophilic surface: 274.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01530720
ENAMINE-ZINC04027033