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NCID-ZINC05813044

MMsINC code: MMs02501940

Type: Ionized
Formula: C16H14O6-2
SMILES:   o1c2c3c(C(CCc3c(OC)cc2)CCC(=O)[O-])c1C(=O)[O-]
InChI:   InChI=1/C16H16O6/c1-21-10-5-6-11-14-9(10)4-2-8(3-7-12(17)18)13(14)15(22-11)16(19)20/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H,19,20)/p-2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.282 g/mol  logS: -4.21202  SlogP: 0.36477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518225  Sterimol/B1: 2.51135  Sterimol/B2: 3.37811  Sterimol/B3: 3.46321
  Sterimol/B4: 7.60588  Sterimol/L: 14.7635 
 
 Surface and Volume Properties
  Accessible surface: 508.465  Positive charged surface: 292.759  Negative charged surface: 211.052  Volume: 265.875
  Hydrophobic surface: 314.657  Hydrophilic surface: 193.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02501939
NCID-ZINC05813044