MMsINC Database Search


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MMsINC code: MMs02669227

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(C=C(C(OCC)=O)C1=O)cc1c(c2)cccc1

InChI:

InChI=1/C16H12O4/c1-2-19-15(17)13-8-12-7-10-5-3-4-6-11(10)9-14(12)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)=64.7788 kcal/mol

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

Topological Properties
Globularity: 0.00739253	Sterimol/B1: 2.43002	Sterimol/B2: 2.55528	Sterimol/B3: 3.54302
Sterimol/B4: 4.58163	Sterimol/L: 17.0256

Surface and Volume Properties
Accessible surface: 492.516	Positive charged surface: 278.789	Negative charged surface: 201.819	Volume: 248.625
Hydrophobic surface: 375.912	Hydrophilic surface: 116.604

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.