MMsINC Database Search


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MMsINC code: MMs02168730

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

o1c2c(cc(cc2)CCC(O)=O)c2c1cccc2

InChI:

InChI=1/C15H12O3/c16-15(17)8-6-10-5-7-14-12(9-10)11-3-1-2-4-13(11)18-14/h1-5,7,9H,6,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5456 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -4.58968	SlogP: 3.60317	Reactive groups: 0

Topological Properties
Globularity: 0.0338515	Sterimol/B1: 2.48443	Sterimol/B2: 2.85931	Sterimol/B3: 3.08284
Sterimol/B4: 6.85367	Sterimol/L: 15.319

Surface and Volume Properties
Accessible surface: 463.307	Positive charged surface: 255.896	Negative charged surface: 196.554	Volume: 227.625
Hydrophobic surface: 350.822	Hydrophilic surface: 112.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02168731
MAYBRIDGE-ZINC04336556