MMsINC Database Search


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MMsINC code: MMs02310117

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(O)=C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H16O6/c1-21-11-5-6-12-14(9-11)24-18(17(20)16(12)19)10-4-7-13(22-2)15(8-10)23-3/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.834 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -4.37371	SlogP: 3.2143	Reactive groups: 1

Topological Properties
Globularity: 0.0509972	Sterimol/B1: 2.69594	Sterimol/B2: 4.34278	Sterimol/B3: 4.45295
Sterimol/B4: 6.26274	Sterimol/L: 17.6648

Surface and Volume Properties
Accessible surface: 569.576	Positive charged surface: 419.992	Negative charged surface: 149.583	Volume: 299.5
Hydrophobic surface: 464.548	Hydrophilic surface: 105.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.