MMsINC Database Search


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MMsINC code: MMs00083617

Type: Neutral
Formula: C₁₄H₈O₄

SMILES:

O1c2c(C=C(C(O)=O)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C14H8O4/c15-13(16)11-7-10-9-4-2-1-3-8(9)5-6-12(10)18-14(11)17/h1-7H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7446 kcal/mol

Physical Properties
Molecular Weight: 240.214 g/mol	logS: -4.65431	SlogP: 2.2268	Reactive groups: 0

Topological Properties
Globularity: 0.00454734	Sterimol/B1: 2.38837	Sterimol/B2: 2.39949	Sterimol/B3: 3.46635
Sterimol/B4: 6.15471	Sterimol/L: 13.3634

Surface and Volume Properties
Accessible surface: 422.039	Positive charged surface: 201.995	Negative charged surface: 208.973	Volume: 210.125
Hydrophobic surface: 268.086	Hydrophilic surface: 153.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00083618
ASINEX-ZINC00169296