MMsINC Database Search


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MMsINC code: MMs02732549

Type: Neutral
Formula: C₁₄H₁₂O₄

SMILES:

O1C(C)=C(C(=O)c2ccccc2)C(OC)=CC1=O

InChI:

InChI=1/C14H12O4/c1-9-13(11(17-2)8-12(15)18-9)14(16)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)=78.997 kcal/mol

Physical Properties
Molecular Weight: 244.246 g/mol	logS: -3.74756	SlogP: 2.2304	Reactive groups: 1

Topological Properties
Globularity: 0.171616	Sterimol/B1: 2.08543	Sterimol/B2: 3.82826	Sterimol/B3: 3.84
Sterimol/B4: 8.35964	Sterimol/L: 12.6626

Surface and Volume Properties
Accessible surface: 448.891	Positive charged surface: 258.344	Negative charged surface: 190.547	Volume: 228.125
Hydrophobic surface: 353.552	Hydrophilic surface: 95.339

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.