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NCID-ZINC04972941

 MMsINC code: MMs02421714
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)=98.9245 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: 0.101969  Sterimol/B1: 2.43981  Sterimol/B2: 3.29236  Sterimol/B3: 4.36848
  Sterimol/B4: 11.1499  Sterimol/L: 14.8069 
 
 Surface and Volume Properties
  Accessible surface: 599.517  Positive charged surface: 421.092  Negative charged surface: 178.425  Volume: 328.375
  Hydrophobic surface: 433.398  Hydrophilic surface: 166.119
 
 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.