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PUBCHEM-ZINC05158391

 MMsINC code: MMs03214645
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.883 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: 0.237029  Sterimol/B1: 3.50383  Sterimol/B2: 4.22389  Sterimol/B3: 4.24513
  Sterimol/B4: 7.19906  Sterimol/L: 12.7428 
 
 Surface and Volume Properties
  Accessible surface: 509.147  Positive charged surface: 303.914  Negative charged surface: 205.233  Volume: 325.25
  Hydrophobic surface: 309.254  Hydrophilic surface: 199.893
 
 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.