MMsINC Database Search


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MMsINC code: MMs01630969

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O1c2cc(NC(=O)CNc3cc(ccc3OC)C)ccc2OC1

InChI:

InChI=1/C17H18N2O4/c1-11-3-5-14(21-2)13(7-11)18-9-17(20)19-12-4-6-15-16(8-12)23-10-22-15/h3-8,18H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.954 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.65717	SlogP: 2.78292	Reactive groups: 0

Topological Properties
Globularity: 0.0148679	Sterimol/B1: 2.05981	Sterimol/B2: 2.73019	Sterimol/B3: 2.87994
Sterimol/B4: 8.83899	Sterimol/L: 18.1455

Surface and Volume Properties
Accessible surface: 577.05	Positive charged surface: 404.031	Negative charged surface: 173.019	Volume: 295.875
Hydrophobic surface: 457.916	Hydrophilic surface: 119.134

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.