MMsINC Database Search


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MMsINC code: MMs01872722

Type: Tautomer
Formula: C₂₀H₁₆O₄

SMILES:

O(C)c1ccc(cc1)/C(/O)=C/C(=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/h2-12,21,23H,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.585 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -5.2039	SlogP: 4.3358	Reactive groups: 1

Topological Properties
Globularity: 0.0342462	Sterimol/B1: 2.6927	Sterimol/B2: 2.85496	Sterimol/B3: 4.09352
Sterimol/B4: 7.77372	Sterimol/L: 17.0936

Surface and Volume Properties
Accessible surface: 560.99	Positive charged surface: 339.378	Negative charged surface: 211.231	Volume: 305.25
Hydrophobic surface: 460.116	Hydrophilic surface: 100.874

Pharmacophoric Properties
Hydrogen bond donors: 3	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