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ASINEX-ZINC00855979

MMsINC code: MMs00195020

Type: Ionized
Formula: C₂₃H₁₉N₂O₅-

SMILES:

O(CC(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1)c1ccccc1C

InChI:

InChI=1/C23H20N2O5/c1-15-6-2-5-9-20(15)30-14-21(26)24-16-10-12-17(13-11-16)25-22(27)18-7-3-4-8-19(18)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3252 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.414 g/mol	logS: -5.792	SlogP: 2.62832	Reactive groups: 0

Topological Properties
Globularity: 0.00521833	Sterimol/B1: 2.53104	Sterimol/B2: 2.82897	Sterimol/B3: 2.86542
Sterimol/B4: 7.32546	Sterimol/L: 22.0633

Surface and Volume Properties
Accessible surface: 683.036	Positive charged surface: 361.673	Negative charged surface: 321.363	Volume: 380.375
Hydrophobic surface: 538.243	Hydrophilic surface: 144.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00195019
ASINEX-ZINC00855979