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CHEMBLOCK-ZINC00206844

MMsINC code: MMs00502412

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C20H23NO4/c1-14(2)13-25-17-10-8-16(9-11-17)20(24)21-18(12-19(22)23)15-6-4-3-5-7-15/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.548 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -4.21825	SlogP: 2.428	Reactive groups: 0

Topological Properties
Globularity: 0.0729681	Sterimol/B1: 2.73352	Sterimol/B2: 4.72355	Sterimol/B3: 5.58599
Sterimol/B4: 6.25371	Sterimol/L: 18.1519

Surface and Volume Properties
Accessible surface: 631.037	Positive charged surface: 377.716	Negative charged surface: 253.321	Volume: 337.875
Hydrophobic surface: 481.487	Hydrophilic surface: 149.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00502411
CHEMBLOCK-ZINC00206844