MMsINC Database Search


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MMsINC code: MMs01385350

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H16O4/c1-23-20(22)15-9-11-17(12-10-15)24-19(21)13-16-7-4-6-14-5-2-3-8-18(14)16/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0421 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.82002	SlogP: 3.77447	Reactive groups: 0

Topological Properties
Globularity: 0.0802851	Sterimol/B1: 2.67611	Sterimol/B2: 4.03393	Sterimol/B3: 4.9832
Sterimol/B4: 5.6166	Sterimol/L: 16.9165

Surface and Volume Properties
Accessible surface: 580.424	Positive charged surface: 347.205	Negative charged surface: 225.426	Volume: 309
Hydrophobic surface: 515.134	Hydrophilic surface: 65.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.