MMsINC Database Search


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MMsINC code: MMs01430851

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO4/c22-12-14-5-7-16(8-6-14)20(24)25-13-19(23)21-18-10-9-15-3-1-2-4-17(15)11-18/h1-11,22H,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8773 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -5.41194	SlogP: 3.394	Reactive groups: 0

Topological Properties
Globularity: 0.0171148	Sterimol/B1: 2.92483	Sterimol/B2: 2.94604	Sterimol/B3: 3.45587
Sterimol/B4: 5.91994	Sterimol/L: 20.2353

Surface and Volume Properties
Accessible surface: 616.366	Positive charged surface: 360.305	Negative charged surface: 244.578	Volume: 318.25
Hydrophobic surface: 468.061	Hydrophilic surface: 148.305

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.