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NCID-ZINC01576077

MMsINC code: MMs02234699

Type: Ionized
Formula: C₂₂H₂₂N₃O₅-

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C22H23N3O5/c1-14(21(27)28)24-20(26)19(11-16-12-23-18-10-6-5-9-17(16)18)25-22(29)30-13-15-7-3-2-4-8-15/h2-10,12,14,19,23H,11,13H2,1H3,(H,24,26)(H,25,29)(H,27,28)/p-1/t14-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.676 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.434 g/mol	logS: -4.48317	SlogP: 1.52637	Reactive groups: 0

Topological Properties
Globularity: 0.0747491	Sterimol/B1: 2.3793	Sterimol/B2: 3.14836	Sterimol/B3: 4.34077
Sterimol/B4: 11.8964	Sterimol/L: 17.7525

Surface and Volume Properties
Accessible surface: 696.199	Positive charged surface: 391.586	Negative charged surface: 301.499	Volume: 385.625
Hydrophobic surface: 483.81	Hydrophilic surface: 212.389

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02234698
NCID-ZINC01576077