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IBS-ZINC02331072

MMsINC code: MMs01834477

Type: Ionized
Formula: C₂₀H₂₇N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(C(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C20H28N2O5/c1-14(16(23)24)21-17(25)20(15-8-6-5-7-9-15)10-12-22(13-11-20)18(26)27-19(2,3)4/h5-9,14H,10-13H2,1-4H3,(H,21,25)(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1744 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -3.60251	SlogP: 1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.117039	Sterimol/B1: 2.58786	Sterimol/B2: 3.77903	Sterimol/B3: 5.10132
Sterimol/B4: 8.11459	Sterimol/L: 15.3555

Surface and Volume Properties
Accessible surface: 647.346	Positive charged surface: 411.778	Negative charged surface: 235.568	Volume: 368.5
Hydrophobic surface: 461.649	Hydrophilic surface: 185.697

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:

MMs01834476
IBS-ZINC02331072