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MMsINC code: MMs01743872

Type: Neutral
Formula: C₁₆H₁₀O₄

SMILES:

O1c2c(C=C(c3ccccc3C(O)=O)C1=O)cccc2

InChI:

InChI=1/C16H10O4/c17-15(18)12-7-3-2-6-11(12)13-9-10-5-1-4-8-14(10)20-16(13)19/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7691 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -4.51789	SlogP: 2.8444	Reactive groups: 0

Topological Properties
Globularity: 0.113472	Sterimol/B1: 2.71653	Sterimol/B2: 4.00748	Sterimol/B3: 4.99279
Sterimol/B4: 5.51027	Sterimol/L: 14.2584

Surface and Volume Properties
Accessible surface: 463.975	Positive charged surface: 246.978	Negative charged surface: 216.997	Volume: 239.25
Hydrophobic surface: 342.014	Hydrophilic surface: 121.961

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

MMs01743873
IBS-ZINC00517815