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MMsINC code: MMs00412286

Type: Neutral
Formula: C₁₄H₁₀O₅

SMILES:

o1c(ccc1C=C(C(O)=O)C(O)=O)-c1ccccc1

InChI:

InChI=1/C14H10O5/c15-13(16)11(14(17)18)8-10-6-7-12(19-10)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7788 kcal/mol

Physical Properties
Molecular Weight: 258.229 g/mol	logS: -4.01228	SlogP: 2.4992	Reactive groups: 0

Topological Properties
Globularity: 0.0305689	Sterimol/B1: 2.5996	Sterimol/B2: 3.13838	Sterimol/B3: 3.18524
Sterimol/B4: 6.18156	Sterimol/L: 14.4599

Surface and Volume Properties
Accessible surface: 461.884	Positive charged surface: 256.032	Negative charged surface: 205.852	Volume: 230.375
Hydrophobic surface: 296.302	Hydrophilic surface: 165.582

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00412287
ASINEX-ZINC04953523