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NCID-ZINC05496453

 MMsINC code: MMs02467838
Type: Neutral
Formula: C19H24O7
SMILES:   O1C2C(CCC(C3C2C(=C)C(OC(=O)C)C3)=C)C(O)(COC(=O)C)C1=O
InChI:   InChI=1/C19H24O7/c1-9-5-6-14-17(26-18(22)19(14,23)8-24-11(3)20)16-10(2)15(7-13(9)16)25-12(4)21/h13-17,23H,1-2,5-8H2,3-4H3/t13-,14+,15-,16-,17+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=153.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.394 g/mol  logS: -2.58704  SlogP: 1.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162636  Sterimol/B1: 3.2  Sterimol/B2: 3.65442  Sterimol/B3: 4.93002
  Sterimol/B4: 8.19984  Sterimol/L: 14.8954 
 
 Surface and Volume Properties
  Accessible surface: 583.768  Positive charged surface: 358.304  Negative charged surface: 225.464  Volume: 332.5
  Hydrophobic surface: 381.252  Hydrophilic surface: 202.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.