MMsINC Database Search


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MMsINC code: MMs00116684

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)ccc1c2cccc1

InChI:

InChI=1/C16H12O4/c1-2-19-15(17)13-9-11-8-7-10-5-3-4-6-12(10)14(11)20-16(13)18/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8146 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -5.39385	SlogP: 2.7053	Reactive groups: 0

Topological Properties
Globularity: 0.00813014	Sterimol/B1: 2.43595	Sterimol/B2: 2.55345	Sterimol/B3: 3.4887
Sterimol/B4: 5.87561	Sterimol/L: 16.4029

Surface and Volume Properties
Accessible surface: 487.931	Positive charged surface: 276.734	Negative charged surface: 200.238	Volume: 248.75
Hydrophobic surface: 377.399	Hydrophilic surface: 110.532

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.