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IBS-ZINC02296806

MMsINC code: MMs01826563

Type: Ionized
Formula: C₂₀H₂₁N₂O₅-

SMILES:

O(C)c1ccc(cc1)CC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H22N2O5/c1-27-16-9-7-15(8-10-16)12-18(23)21-13-19(24)22-17(20(25)26)11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9818 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.397 g/mol	logS: -3.90109	SlogP: -0.16876	Reactive groups: 0

Topological Properties
Globularity: 0.0620615	Sterimol/B1: 3.98998	Sterimol/B2: 4.23683	Sterimol/B3: 5.1021
Sterimol/B4: 6.33606	Sterimol/L: 18.058

Surface and Volume Properties
Accessible surface: 664.355	Positive charged surface: 408.118	Negative charged surface: 256.237	Volume: 356.625
Hydrophobic surface: 494.938	Hydrophilic surface: 169.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01826562
IBS-ZINC02296806