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MMsINC code: MMs00124165

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2c(cccc2)C(c2c1cccc2)CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3689 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.48908	SlogP: 3.3989	Reactive groups: 0

Topological Properties
Globularity: 0.240302	Sterimol/B1: 2.44628	Sterimol/B2: 3.94171	Sterimol/B3: 4.63912
Sterimol/B4: 5.62217	Sterimol/L: 12.0366

Surface and Volume Properties
Accessible surface: 433.199	Positive charged surface: 249.903	Negative charged surface: 183.297	Volume: 225.25
Hydrophobic surface: 359.153	Hydrophilic surface: 74.046

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

MMs00124166
ASINEX-ZINC00360655