MMsINC Database Search


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MMsINC code: MMs01480983

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C19H15NO4/c21-15-10-8-14(9-11-15)19(23)24-12-18(22)20-17-7-3-5-13-4-1-2-6-16(13)17/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)=99.2815 kcal/mol

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

Topological Properties
Globularity: 0.0109128	Sterimol/B1: 2.12387	Sterimol/B2: 3.45296	Sterimol/B3: 3.5379
Sterimol/B4: 6.0651	Sterimol/L: 18.956

Surface and Volume Properties
Accessible surface: 575.57	Positive charged surface: 315.228	Negative charged surface: 249.985	Volume: 301.375
Hydrophobic surface: 450.395	Hydrophilic surface: 125.175

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.