MMsINC Database Search


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MMsINC code: MMs02198077

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

O(C)c1cc(ccc1OC)C(O)C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H20O6/c1-21-13-7-5-11(9-15(13)23-3)17(19)18(20)12-6-8-14(22-2)16(10-12)24-4/h5-10,17,19H,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.032 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -3.45667	SlogP: 2.7328	Reactive groups: 0

Topological Properties
Globularity: 0.170144	Sterimol/B1: 2.16737	Sterimol/B2: 4.54795	Sterimol/B3: 6.04741
Sterimol/B4: 6.82747	Sterimol/L: 14.305

Surface and Volume Properties
Accessible surface: 575.544	Positive charged surface: 436.592	Negative charged surface: 138.952	Volume: 311.625
Hydrophobic surface: 469.469	Hydrophilic surface: 106.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.