MMsINC Database Search


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MMsINC code: MMs02181114

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O=C1c2c(ccc(C)c2NC(=O)C(C)=C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H15NO3/c1-10(2)19(23)20-16-11(3)8-9-14-15(16)18(22)13-7-5-4-6-12(13)17(14)21/h4-9H,1H2,2-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7397 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -4.76074	SlogP: 3.28502	Reactive groups: 0

Topological Properties
Globularity: 0.0576455	Sterimol/B1: 2.68237	Sterimol/B2: 3.29572	Sterimol/B3: 4.20559
Sterimol/B4: 7.40715	Sterimol/L: 14.2697

Surface and Volume Properties
Accessible surface: 533.315	Positive charged surface: 287.83	Negative charged surface: 245.485	Volume: 290.5
Hydrophobic surface: 411.71	Hydrophilic surface: 121.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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.