MMsINC Database Search


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MMsINC code: MMs01414385

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C20H17NO4/c1-24-16-11-9-15(10-12-16)20(23)25-13-19(22)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-12H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.621 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.6913	SlogP: 3.6439	Reactive groups: 0

Topological Properties
Globularity: 0.0189094	Sterimol/B1: 2.45064	Sterimol/B2: 3.24766	Sterimol/B3: 3.73037
Sterimol/B4: 6.39414	Sterimol/L: 19.7071

Surface and Volume Properties
Accessible surface: 602.891	Positive charged surface: 359.688	Negative charged surface: 233.812	Volume: 318.875
Hydrophobic surface: 515.152	Hydrophilic surface: 87.739

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.