MMsINC Database Search


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MMsINC code: MMs00046642

Type: Tautomer
Formula: C₂₀H₁₄O₃

SMILES:

OC=1c2c3c(C(=O)C=1Cc1ccccc1)c(O)ccc3ccc2

InChI:

InChI=1/C20H14O3/c21-16-10-9-13-7-4-8-14-17(13)18(16)20(23)15(19(14)22)11-12-5-2-1-3-6-12/h1-10,21-22H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2377 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -5.34698	SlogP: 4.25347	Reactive groups: 1

Topological Properties
Globularity: 0.114369	Sterimol/B1: 2.30228	Sterimol/B2: 5.0802	Sterimol/B3: 5.12923
Sterimol/B4: 5.38246	Sterimol/L: 13.5248

Surface and Volume Properties
Accessible surface: 512.064	Positive charged surface: 291.722	Negative charged surface: 209.27	Volume: 285.5
Hydrophobic surface: 422.27	Hydrophilic surface: 89.794

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00046640
APOLLO-ZINC00162381