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IBS-ZINC02147949

 MMsINC code: MMs01795339
Type: Neutral
Formula: C19H22O7
SMILES:   O1c2c(ccc(OCC(OCC)=O)c2)C(C)=C(CCC(OCC)=O)C1=O
InChI:   InChI=1/C19H22O7/c1-4-23-17(20)9-8-15-12(3)14-7-6-13(10-16(14)26-19(15)22)25-11-18(21)24-5-2/h6-7,10H,4-5,8-9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.378 g/mol  logS: -4.39597  SlogP: 2.6643  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305313  Sterimol/B1: 2.13914  Sterimol/B2: 3.12531  Sterimol/B3: 5.45033
  Sterimol/B4: 5.69255  Sterimol/L: 23.6477 
 
 Surface and Volume Properties
  Accessible surface: 668.434  Positive charged surface: 436.955  Negative charged surface: 231.48  Volume: 338.125
  Hydrophobic surface: 477.364  Hydrophilic surface: 191.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.