MMsINC Database Search


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MMsINC code: MMs03937212

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O1C(=C(C(=O)C)C(OC)=CC1=O)c1ccccc1

InChI:

InChI=1/C14H12O4/c1-9(15)13-11(17-2)8-12(16)18-14(13)10-6-4-3-5-7-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4619 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.74756	SlogP: 2.0738	Reactive groups: 1

Topological Properties
Globularity: 0.0572537	Sterimol/B1: 2.19744	Sterimol/B2: 2.71294	Sterimol/B3: 3.59507
Sterimol/B4: 7.89718	Sterimol/L: 13.4969

Surface and Volume Properties
Accessible surface: 449.096	Positive charged surface: 268.123	Negative charged surface: 180.973	Volume: 228.25
Hydrophobic surface: 351.714	Hydrophilic surface: 97.382

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