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ASINEX-ZINC00231648

MMsINC code: MMs00095077

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O(CC)c1ccc(NC(=O)C(C(C)c2ccccc2)CC(=O)[O-])cc1

InChI:

InChI=1/C20H23NO4/c1-3-25-17-11-9-16(10-12-17)21-20(24)18(13-19(22)23)14(2)15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3,(H,21,24)(H,22,23)/p-1/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6993 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -4.20384	SlogP: 2.5837	Reactive groups: 0

Topological Properties
Globularity: 0.0583589	Sterimol/B1: 3.92226	Sterimol/B2: 4.15994	Sterimol/B3: 4.2879
Sterimol/B4: 4.7908	Sterimol/L: 19.9423

Surface and Volume Properties
Accessible surface: 627.278	Positive charged surface: 369.08	Negative charged surface: 258.198	Volume: 341.375
Hydrophobic surface: 482.811	Hydrophilic surface: 144.467

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:

MMs00095076
ASINEX-ZINC00231648