MMsINC Database Search


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MMsINC code: MMs01872719

Type: Tautomer
Formula: C₂₀H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(=O)CC(=O)c1ccc2c(cccc2)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.839 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.23727	SlogP: 4.0097	Reactive groups: 0

Topological Properties
Globularity: 0.00421332	Sterimol/B1: 2.38335	Sterimol/B2: 2.42756	Sterimol/B3: 2.76017
Sterimol/B4: 6.14887	Sterimol/L: 19.0573

Surface and Volume Properties
Accessible surface: 571.083	Positive charged surface: 337.208	Negative charged surface: 223.055	Volume: 304.5
Hydrophobic surface: 469.72	Hydrophilic surface: 101.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01872718
IBS-ZINC03984263