MMsINC Database Search


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MMsINC code: MMs01657349

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

O(C)c1ccc(OC)cc1C(=O)COC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C21H18O6/c1-25-14-8-10-19(26-2)17(11-14)18(22)12-27-21(24)16-9-7-13-5-3-4-6-15(13)20(16)23/h3-11,23H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.814 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -5.48255	SlogP: 3.6023	Reactive groups: 0

Topological Properties
Globularity: 0.00449108	Sterimol/B1: 2.36851	Sterimol/B2: 2.45692	Sterimol/B3: 2.55962
Sterimol/B4: 8.97555	Sterimol/L: 19.1922

Surface and Volume Properties
Accessible surface: 638.252	Positive charged surface: 419.57	Negative charged surface: 206.454	Volume: 339.375
Hydrophobic surface: 525.393	Hydrophilic surface: 112.859

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.