MMsINC Database Search


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MMsINC code: MMs02901411

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC)c1ccc(NC(=O)c2ccccc2CC(=O)[O-])cc1

InChI:

InChI=1/C17H17NO4/c1-2-22-14-9-7-13(8-10-14)18-17(21)15-6-4-3-5-12(15)11-16(19)20/h3-10H,2,11H2,1H3,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3201 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.02378	SlogP: 1.62997	Reactive groups: 0

Topological Properties
Globularity: 0.0298862	Sterimol/B1: 2.73275	Sterimol/B2: 3.25639	Sterimol/B3: 4.32062
Sterimol/B4: 5.46242	Sterimol/L: 17.6316

Surface and Volume Properties
Accessible surface: 538.229	Positive charged surface: 304.243	Negative charged surface: 233.986	Volume: 283.375
Hydrophobic surface: 417.635	Hydrophilic surface: 120.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02901410
PUBCHEM-ZINC02562006