MMsINC Database Search


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MMsINC code: MMs01483408

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1cc2c(cc1)cccc2)=O

InChI:

InChI=1/C19H15NO4/c21-17-7-3-6-15(11-17)19(23)24-12-18(22)20-16-9-8-13-4-1-2-5-14(13)10-16/h1-11,21H,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8333 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.27897	SlogP: 3.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0139271	Sterimol/B1: 2.51781	Sterimol/B2: 3.3393	Sterimol/B3: 3.54106
Sterimol/B4: 4.97199	Sterimol/L: 19.6871

Surface and Volume Properties
Accessible surface: 588.242	Positive charged surface: 327.279	Negative charged surface: 249.481	Volume: 299.5
Hydrophobic surface: 449.935	Hydrophilic surface: 138.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.