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IBS-ZINC02139931

MMsINC code: MMs01794698

Type: Ionized
Formula: C₂₁H₂₁N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H22N2O5/c24-19(22-18(20(25)26)16-10-5-2-6-11-16)17-12-7-13-23(17)21(27)28-14-15-8-3-1-4-9-15/h1-6,8-11,17-18H,7,12-14H2,(H,22,24)(H,25,26)/p-1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4978 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.25098	SlogP: 1.7569	Reactive groups: 0

Topological Properties
Globularity: 0.126859	Sterimol/B1: 2.65945	Sterimol/B2: 3.25431	Sterimol/B3: 6.20776
Sterimol/B4: 7.4719	Sterimol/L: 18.1806

Surface and Volume Properties
Accessible surface: 659.867	Positive charged surface: 388.039	Negative charged surface: 271.828	Volume: 362
Hydrophobic surface: 522.665	Hydrophilic surface: 137.202

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

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:

MMs01794697
IBS-ZINC02139931