MMsINC Database Search


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MMsINC code: MMs02664868

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C20H23NO4/c1-4-20(2,3)14-9-11-15(12-10-14)25-13-18(22)21-17-8-6-5-7-16(17)19(23)24/h5-12H,4,13H2,1-3H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.746 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.93589	SlogP: 4.0899	Reactive groups: 0

Topological Properties
Globularity: 0.022595	Sterimol/B1: 2.95652	Sterimol/B2: 3.66283	Sterimol/B3: 4.09682
Sterimol/B4: 6.03834	Sterimol/L: 18.9963

Surface and Volume Properties
Accessible surface: 618.967	Positive charged surface: 381.596	Negative charged surface: 237.371	Volume: 336.25
Hydrophobic surface: 435.073	Hydrophilic surface: 183.894

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02664869
PUBCHEM-ZINC00367874