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IBS-ZINC05442813

MMsINC code: MMs01947253

Type: Ionized
Formula: C19H15O5-
SMILES:   O1c2c(ccc(OCc3ccccc3)c2)C(C)=C(CC(=O)[O-])C1=O
InChI:   InChI=1/C19H16O5/c1-12-15-8-7-14(23-11-13-5-3-2-4-6-13)9-17(15)24-19(22)16(12)10-18(20)21/h2-9H,10-11H2,1H3,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.324 g/mol  logS: -5.06748  SlogP: 2.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288458  Sterimol/B1: 2.15823  Sterimol/B2: 2.46226  Sterimol/B3: 4.55074
  Sterimol/B4: 6.61826  Sterimol/L: 18.7772 
 
 Surface and Volume Properties
  Accessible surface: 563.167  Positive charged surface: 295.638  Negative charged surface: 267.529  Volume: 300
  Hydrophobic surface: 419.102  Hydrophilic surface: 144.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01947252
IBS-ZINC05442813