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PUBCHEM-ZINC06031852

 MMsINC code: MMs03504486
Type: Ionized
Formula: C15H15O5-
SMILES:   O1CC12C13C(C=C(C1COC2=O)C(=O)[O-])C(C)C(=C3)C
InChI:   InChI=1/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10+,11-,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.28 g/mol  logS: -2.19922  SlogP: -0.1831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.274852  Sterimol/B1: 3.528  Sterimol/B2: 3.63173  Sterimol/B3: 4.14385
  Sterimol/B4: 7.34598  Sterimol/L: 11.3016 
 
 Surface and Volume Properties
  Accessible surface: 453.153  Positive charged surface: 246.888  Negative charged surface: 206.265  Volume: 248.25
  Hydrophobic surface: 253.072  Hydrophilic surface: 200.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03504485
PUBCHEM-ZINC06031852