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MMsINC code: MMs00615756

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

Oc1cc(ccc1C(=O)c1ccccc1C(O)=O)C

InChI:

InChI=1/C15H12O4/c1-9-6-7-12(13(16)8-9)14(17)10-4-2-3-5-11(10)15(18)19/h2-8,16H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6636 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.53906	SlogP: 2.62982	Reactive groups: 0

Topological Properties
Globularity: 0.195164	Sterimol/B1: 2.56544	Sterimol/B2: 3.69706	Sterimol/B3: 4.85094
Sterimol/B4: 4.9618	Sterimol/L: 13.3473

Surface and Volume Properties
Accessible surface: 460.265	Positive charged surface: 262.424	Negative charged surface: 197.84	Volume: 238.875
Hydrophobic surface: 318.012	Hydrophilic surface: 142.253

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

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Ions/Tautomers related molecules

MMs00615757
CHEMBRIDGE-ZINC00439867