MMsINC Database Search


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MMsINC code: MMs01410693

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)COC(=O)c1ccc(cc1)C=O

InChI:

InChI=1/C18H16O6/c1-22-14-7-8-15(17(9-14)23-2)16(20)11-24-18(21)13-5-3-12(10-19)4-6-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.196 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -3.97273	SlogP: 2.556	Reactive groups: 1

Topological Properties
Globularity: 0.00505169	Sterimol/B1: 2.1818	Sterimol/B2: 2.37603	Sterimol/B3: 2.37679
Sterimol/B4: 7.96571	Sterimol/L: 19.5426

Surface and Volume Properties
Accessible surface: 597.636	Positive charged surface: 401.041	Negative charged surface: 196.596	Volume: 304.625
Hydrophobic surface: 450.962	Hydrophilic surface: 146.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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.