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IFLAB-ZINC04279291

 MMsINC code: MMs02035422
Type: Neutral
Formula: C19H28O7
SMILES:   O1C2OC3(OC2C2OC4(OC2C1C(OC)=O)CCCCC4)CCCCC3
InChI:   InChI=1/C19H28O7/c1-21-16(20)14-12-13(24-18(23-12)8-4-2-5-9-18)15-17(22-14)26-19(25-15)10-6-3-7-11-19/h12-15,17H,2-11H2,1H3/t12-,13+,14-,15-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.426 g/mol  logS: -4.09336  SlogP: 2.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107702  Sterimol/B1: 2.07164  Sterimol/B2: 3.28295  Sterimol/B3: 4.13938
  Sterimol/B4: 10.5405  Sterimol/L: 14.5517 
 
 Surface and Volume Properties
  Accessible surface: 598.992  Positive charged surface: 464.777  Negative charged surface: 134.214  Volume: 337
  Hydrophobic surface: 522.909  Hydrophilic surface: 76.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.