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PUBCHEM-ZINC02154200

 MMsINC code: MMs02877295
Type: Neutral
Formula: C18H18O6
SMILES:   O(C(=O)C(C(OCC)=O)c1c2c(ccc1)cccc2C(O)=O)CC
InChI:   InChI=1/C18H18O6/c1-3-23-17(21)15(18(22)24-4-2)12-9-5-7-11-8-6-10-13(14(11)12)16(19)20/h5-10,15H,3-4H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.336 g/mol  logS: -4.61251  SlogP: 2.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174447  Sterimol/B1: 2.21802  Sterimol/B2: 2.91015  Sterimol/B3: 5.50793
  Sterimol/B4: 7.46635  Sterimol/L: 13.9634 
 
 Surface and Volume Properties
  Accessible surface: 555.324  Positive charged surface: 330.64  Negative charged surface: 215.305  Volume: 302.125
  Hydrophobic surface: 407.885  Hydrophilic surface: 147.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02877296
PUBCHEM-ZINC02154200