MMsINC Database Search


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MMsINC code: MMs01470182

Type: Neutral
Formula: C₂₁H₁₆O₆

SMILES:

o1c(ccc1COC(=O)c1ccc(cc1)C(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C21H16O6/c1-25-21(24)18-12-11-17(27-18)13-26-20(23)16-9-7-15(8-10-16)19(22)14-5-3-2-4-6-14/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.156 kcal/mol

Physical Properties
Molecular Weight: 364.353 g/mol	logS: -5.89354	SlogP: 3.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0686962	Sterimol/B1: 2.56254	Sterimol/B2: 2.87065	Sterimol/B3: 6.52222
Sterimol/B4: 7.80528	Sterimol/L: 19.2337

Surface and Volume Properties
Accessible surface: 656.317	Positive charged surface: 376.227	Negative charged surface: 280.09	Volume: 337
Hydrophobic surface: 516.65	Hydrophilic surface: 139.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.