MMsINC Database Search


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MMsINC code: MMs02278119

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1c(cccc1OC)C(=O)C(=O)c1cccc(OC)c1OC

InChI:

InChI=1/C18H18O6/c1-21-13-9-5-7-11(17(13)23-3)15(19)16(20)12-8-6-10-14(22-2)18(12)24-4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.332 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.99056	SlogP: 2.7866	Reactive groups: 1

Topological Properties
Globularity: 0.101182	Sterimol/B1: 2.56761	Sterimol/B2: 3.9004	Sterimol/B3: 5.30579
Sterimol/B4: 5.45249	Sterimol/L: 17.4075

Surface and Volume Properties
Accessible surface: 567.062	Positive charged surface: 422.851	Negative charged surface: 144.21	Volume: 308.875
Hydrophobic surface: 499.247	Hydrophilic surface: 67.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.