MMsINC Database Search


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MMsINC code: MMs02250456

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O1C(=CC(=O)C(C(=O)C)=C1C)c1ccccc1

InChI:

InChI=1/C14H12O3/c1-9(15)14-10(2)17-13(8-12(14)16)11-6-4-3-5-7-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.501 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.6781	SlogP: 2.4898	Reactive groups: 1

Topological Properties
Globularity: 0.0269257	Sterimol/B1: 2.22878	Sterimol/B2: 2.99677	Sterimol/B3: 3.02751
Sterimol/B4: 6.57254	Sterimol/L: 13.9682

Surface and Volume Properties
Accessible surface: 442.027	Positive charged surface: 227.243	Negative charged surface: 214.783	Volume: 220.625
Hydrophobic surface: 371.366	Hydrophilic surface: 70.661

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.