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NCID-ZINC05410551

 MMsINC code: MMs02460013
Type: Neutral
Formula: C15H16O7
SMILES:   O1C23C(OC4OC=C(C(C24)C=C3)C(OC)=O)C(C(O)C)C1=O
InChI:   InChI=1/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3/t6-,7+,9+,10-,11-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.286 g/mol  logS: -1.54841  SlogP: -0.1068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160756  Sterimol/B1: 2.20699  Sterimol/B2: 3.90682  Sterimol/B3: 5.10654
  Sterimol/B4: 6.23788  Sterimol/L: 12.7338 
 
 Surface and Volume Properties
  Accessible surface: 476.955  Positive charged surface: 310.748  Negative charged surface: 166.207  Volume: 258.375
  Hydrophobic surface: 274.382  Hydrophilic surface: 202.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.