MMsINC Database Search


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MMsINC code: MMs01450897

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C20H17NO4/c1-24-18-12-14-8-4-3-7-13(14)11-16(18)19(22)21-17-10-6-5-9-15(17)20(23)25-2/h3-12H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.89 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.66486	SlogP: 3.8873	Reactive groups: 0

Topological Properties
Globularity: 0.0337851	Sterimol/B1: 2.44456	Sterimol/B2: 2.50153	Sterimol/B3: 3.73292
Sterimol/B4: 9.29567	Sterimol/L: 15.4536

Surface and Volume Properties
Accessible surface: 594.618	Positive charged surface: 392.229	Negative charged surface: 189.886	Volume: 318
Hydrophobic surface: 540.055	Hydrophilic surface: 54.563

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.