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NCID-ZINC01594187

MMsINC code: MMs02248567

Type: Ionized
Formula: C18H22O7-2
SMILES:   O(C)c1c(OC)c(OC)ccc1/C(=C\CCC(=O)[O-])/CCCC(=O)[O-]
InChI:   InChI=1/C18H24O7/c1-23-14-11-10-13(17(24-2)18(14)25-3)12(6-4-8-15(19)20)7-5-9-16(21)22/h6,10-11H,4-5,7-9H2,1-3H3,(H,19,20)(H,21,22)/p-2/b12-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.367 g/mol  logS: -2.89392  SlogP: 0.5461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25248  Sterimol/B1: 2.59498  Sterimol/B2: 3.88757  Sterimol/B3: 6.52046
  Sterimol/B4: 8.11412  Sterimol/L: 15.7656 
 
 Surface and Volume Properties
  Accessible surface: 617.777  Positive charged surface: 421.732  Negative charged surface: 196.045  Volume: 334.375
  Hydrophobic surface: 406.758  Hydrophilic surface: 211.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 4  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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MMs02248566
NCID-ZINC01594187