MMsINC Database Search


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MMsINC code: MMs00840561

Type: Ionized
Formula: C₁₈H₁₆NO₆-

SMILES:

O(C)c1ccccc1CC(=O)Nc1ccc(OC(=O)C)cc1C(=O)[O-]

InChI:

InChI=1/C18H17NO6/c1-11(20)25-13-7-8-15(14(10-13)18(22)23)19-17(21)9-12-5-3-4-6-16(12)24-2/h3-8,10H,9H2,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7416 kcal/mol

Physical Properties
Molecular Weight: 342.327 g/mol	logS: -4.05009	SlogP: 1.16517	Reactive groups: 0

Topological Properties
Globularity: 0.0870982	Sterimol/B1: 3.50461	Sterimol/B2: 3.60432	Sterimol/B3: 4.69802
Sterimol/B4: 5.9389	Sterimol/L: 18.0184

Surface and Volume Properties
Accessible surface: 603.774	Positive charged surface: 353.281	Negative charged surface: 250.494	Volume: 313.625
Hydrophobic surface: 450.809	Hydrophilic surface: 152.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00840560
CHEMDIV-ZINC00211680