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MMsINC code: MMs00487772

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)Cc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C18H19NO4/c1-23-15-9-7-14(8-10-15)16(12-18(21)22)19-17(20)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8498 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.54897	SlogP: 1.33067	Reactive groups: 0

Topological Properties
Globularity: 0.0688971	Sterimol/B1: 2.52808	Sterimol/B2: 2.68341	Sterimol/B3: 4.77258
Sterimol/B4: 7.84258	Sterimol/L: 17.4805

Surface and Volume Properties
Accessible surface: 588.441	Positive charged surface: 349.587	Negative charged surface: 238.854	Volume: 304.25
Hydrophobic surface: 456.713	Hydrophilic surface: 131.728

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00487771
CHEMBLOCK-ZINC00037017