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NCID-ZINC04972943

 MMsINC code: MMs02421716
Type: Neutral
Formula: C19H22O7
SMILES:   O1CC2C(C(C(C(OCC)=O)C(O)C2)c2ccc(OC(=O)C)cc2)C1=O
InChI:   InChI=1/C19H22O7/c1-3-24-19(23)17-14(21)8-12-9-25-18(22)16(12)15(17)11-4-6-13(7-5-11)26-10(2)20/h4-7,12,14-17,21H,3,8-9H2,1-2H3/t12-,14+,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.378 g/mol  logS: -2.67774  SlogP: 1.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105637  Sterimol/B1: 2.43445  Sterimol/B2: 3.12935  Sterimol/B3: 4.49465
  Sterimol/B4: 11.1085  Sterimol/L: 14.8236 
 
 Surface and Volume Properties
  Accessible surface: 601.051  Positive charged surface: 417.736  Negative charged surface: 183.315  Volume: 327.875
  Hydrophobic surface: 434.549  Hydrophilic surface: 166.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.