MMsINC Database Search


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MMsINC code: MMs01118495

Type: Neutral
Formula: C₂₂H₁₈O₆

SMILES:

o1cccc1C(Oc1ccc(cc1)C(=O)COC(=O)CCc1ccccc1)=O

InChI:

InChI=1/C22H18O6/c23-19(15-27-21(24)13-8-16-5-2-1-3-6-16)17-9-11-18(12-10-17)28-22(25)20-7-4-14-26-20/h1-7,9-12,14H,8,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4685 kcal/mol

Physical Properties
Molecular Weight: 378.38 g/mol	logS: -5.67488	SlogP: 3.85747	Reactive groups: 1

Topological Properties
Globularity: 0.0236957	Sterimol/B1: 2.94732	Sterimol/B2: 3.51972	Sterimol/B3: 3.6401
Sterimol/B4: 3.84791	Sterimol/L: 24.5364

Surface and Volume Properties
Accessible surface: 686.035	Positive charged surface: 365.514	Negative charged surface: 320.521	Volume: 355
Hydrophobic surface: 560.242	Hydrophilic surface: 125.793

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.