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IBS-ZINC06624216

MMsINC code: MMs01958219

Type: Ionized
Formula: C20H23O6-
SMILES:   O1c2cc(OCC(=O)[O-])c3c(OC(=O)C=C3CCCC)c2CCC1(C)C
InChI:   InChI=1/C20H24O6/c1-4-5-6-12-9-17(23)25-19-13-7-8-20(2,3)26-14(13)10-15(18(12)19)24-11-16(21)22/h9-10H,4-8,11H2,1-3H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.5908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.398 g/mol  logS: -6.04417  SlogP: 2.41147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718116  Sterimol/B1: 2.16279  Sterimol/B2: 4.85824  Sterimol/B3: 5.11753
  Sterimol/B4: 7.11176  Sterimol/L: 16.15 
 
 Surface and Volume Properties
  Accessible surface: 601.439  Positive charged surface: 389.562  Negative charged surface: 211.878  Volume: 342.875
  Hydrophobic surface: 408.555  Hydrophilic surface: 192.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs01958218
IBS-ZINC06624216