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ASINEX-ZINC04952668

MMsINC code: MMs00411912

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CC(C(C)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H18N2O5/c1-12(13-5-3-2-4-6-13)16(18(22)23)11-17(21)19-14-7-9-15(10-8-14)20(24)25/h2-10,12,16H,11H2,1H3,(H,19,21)(H,22,23)/p-1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -4.61648	SlogP: 2.0932	Reactive groups: 0

Topological Properties
Globularity: 0.0559777	Sterimol/B1: 2.42128	Sterimol/B2: 2.80812	Sterimol/B3: 4.44379
Sterimol/B4: 6.71579	Sterimol/L: 17.5358

Surface and Volume Properties
Accessible surface: 570.347	Positive charged surface: 268.85	Negative charged surface: 301.497	Volume: 313.5
Hydrophobic surface: 381.899	Hydrophilic surface: 188.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00411911
ASINEX-ZINC04952668