MMsINC Database Search


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MMsINC code: MMs01663758

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O(CC(=O)c1c2c([nH]c1)cccc2)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C19H15NO3/c21-18(16-12-20-17-9-5-4-8-15(16)17)13-23-19(22)11-10-14-6-2-1-3-7-14/h1-12,20H,13H2/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1286 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -4.66158	SlogP: 3.6072	Reactive groups: 0

Topological Properties
Globularity: 0.00149072	Sterimol/B1: 2.37258	Sterimol/B2: 2.3765	Sterimol/B3: 3.60145
Sterimol/B4: 5.18513	Sterimol/L: 19.8518

Surface and Volume Properties
Accessible surface: 584.839	Positive charged surface: 295.461	Negative charged surface: 283.555	Volume: 296.25
Hydrophobic surface: 461.121	Hydrophilic surface: 123.718

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.