MMsINC Database Search


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MMsINC code: MMs00098251

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C19H17NO4/c1-23-14-7-8-18(24-2)16(11-14)20-19(22)15-9-12-5-3-4-6-13(12)10-17(15)21/h3-11,21H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.918 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.97156	SlogP: 3.8149	Reactive groups: 0

Topological Properties
Globularity: 0.0222674	Sterimol/B1: 2.25839	Sterimol/B2: 2.67856	Sterimol/B3: 3.71899
Sterimol/B4: 8.25386	Sterimol/L: 17.0112

Surface and Volume Properties
Accessible surface: 572.95	Positive charged surface: 381.312	Negative charged surface: 181.383	Volume: 306.375
Hydrophobic surface: 486.392	Hydrophilic surface: 86.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.