MMsINC Database Search


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MMsINC code: MMs02458688

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O(NC(=O)\C=C/c1ccccc1)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C18H15NO3/c20-17(13-11-15-7-3-1-4-8-15)19-22-18(21)14-12-16-9-5-2-6-10-16/h1-14H,(H,19,20)/b13-11-,14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.297 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.83064	SlogP: 2.9876	Reactive groups: 0

Topological Properties
Globularity: 0.0544134	Sterimol/B1: 3.2697	Sterimol/B2: 3.593	Sterimol/B3: 3.73362
Sterimol/B4: 5.80719	Sterimol/L: 16.3713

Surface and Volume Properties
Accessible surface: 561.213	Positive charged surface: 321.772	Negative charged surface: 239.442	Volume: 287.875
Hydrophobic surface: 505.904	Hydrophilic surface: 55.309

Pharmacophoric Properties
Hydrogen bond donors: 1	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.