MMsINC Database Search


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MMsINC code: MMs03402345

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O(C(=O)C)c1ccc2c(cccc2)c1\C=C/C=O

InChI:

InChI=1/C15H12O3/c1-11(17)18-15-9-8-12-5-2-3-6-13(12)14(15)7-4-10-16/h2-10H,1H3/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7199 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -4.12821	SlogP: 2.9772	Reactive groups: 1

Topological Properties
Globularity: 0.108765	Sterimol/B1: 2.72766	Sterimol/B2: 3.8286	Sterimol/B3: 5.07003
Sterimol/B4: 5.24972	Sterimol/L: 13.0099

Surface and Volume Properties
Accessible surface: 450.38	Positive charged surface: 234.43	Negative charged surface: 204.879	Volume: 230.875
Hydrophobic surface: 363.023	Hydrophilic surface: 87.357

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.