MMsINC Database Search


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MMsINC code: MMs02091253

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(O)=C1c1cccc(OC)c1OC

InChI:

InChI=1/C18H16O6/c1-21-10-7-8-11-14(9-10)24-18(16(20)15(11)19)12-5-4-6-13(22-2)17(12)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)=125.724 kcal/mol

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

Topological Properties
Globularity: 0.0722763	Sterimol/B1: 2.66952	Sterimol/B2: 2.77454	Sterimol/B3: 4.59998
Sterimol/B4: 6.74064	Sterimol/L: 16.1281

Surface and Volume Properties
Accessible surface: 552.587	Positive charged surface: 400.697	Negative charged surface: 151.889	Volume: 298.375
Hydrophobic surface: 456.376	Hydrophilic surface: 96.211

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.