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NCID-ZINC05601361

 MMsINC code: MMs02479355
Type: Neutral
Formula: C19H24O6
SMILES:   O1C2CC(=O)CC(C\C=C\3/C(O)C(OC/3=O)CC1(CC2=O)C)C(C)=C
InChI:   InChI=1/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5+/t11-,15+,16-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=340.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.395 g/mol  logS: -3.14356  SlogP: 1.6512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291983  Sterimol/B1: 2.35132  Sterimol/B2: 4.30012  Sterimol/B3: 5.80338
  Sterimol/B4: 6.12036  Sterimol/L: 12.3602 
 
 Surface and Volume Properties
  Accessible surface: 487.872  Positive charged surface: 330.528  Negative charged surface: 157.344  Volume: 311.25
  Hydrophobic surface: 338.447  Hydrophilic surface: 149.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.