MMsINC Database Search


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MMsINC code: MMs02043819

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O\1c2c(ccc(OC)c2)C(=O)/C/1=C/c1cc(OCC(OCC)=O)ccc1

InChI:

InChI=1/C20H18O6/c1-3-24-19(21)12-25-15-6-4-5-13(9-15)10-18-20(22)16-8-7-14(23-2)11-17(16)26-18/h4-11H,3,12H2,1-2H3/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.21 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.38463	SlogP: 3.2533	Reactive groups: 1

Topological Properties
Globularity: 0.00734563	Sterimol/B1: 2.41644	Sterimol/B2: 2.48462	Sterimol/B3: 3.84124
Sterimol/B4: 9.51312	Sterimol/L: 17.3173

Surface and Volume Properties
Accessible surface: 643.004	Positive charged surface: 411.077	Negative charged surface: 231.927	Volume: 330.5
Hydrophobic surface: 512.194	Hydrophilic surface: 130.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.