MMsINC Database Search


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MMsINC code: MMs00836676

Type: Tautomer
Formula: C₁₅H₁₀O₃

SMILES:

OC=1c2c(cccc2)C(=O)C=1c1ccc(O)cc1

InChI:

InChI=1/C15H10O3/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1099 kcal/mol

Physical Properties
Molecular Weight: 238.242 g/mol	logS: -3.40763	SlogP: 3.0148	Reactive groups: 1

Topological Properties
Globularity: 0.0530514	Sterimol/B1: 3.02175	Sterimol/B2: 3.22405	Sterimol/B3: 3.62034
Sterimol/B4: 4.60754	Sterimol/L: 14.4612

Surface and Volume Properties
Accessible surface: 449.222	Positive charged surface: 244.724	Negative charged surface: 204.498	Volume: 224.5
Hydrophobic surface: 320.392	Hydrophilic surface: 128.83

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:

MMs00836675
CHEMDIV-ZINC00185262