MMsINC Database Search


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MMsINC code: MMs00106373

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(c1cc(ccc1)C)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C17H17NO4/c1-12-3-2-4-15(11-12)22-14-7-5-13(6-8-14)18-16(19)9-10-17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9886 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.86373	SlogP: 2.25592	Reactive groups: 0

Topological Properties
Globularity: 0.0447229	Sterimol/B1: 2.55677	Sterimol/B2: 2.78441	Sterimol/B3: 5.35557
Sterimol/B4: 5.70124	Sterimol/L: 19.2521

Surface and Volume Properties
Accessible surface: 563.213	Positive charged surface: 321.481	Negative charged surface: 241.733	Volume: 285.75
Hydrophobic surface: 421.915	Hydrophilic surface: 141.298

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

MMs00106372
ASINEX-ZINC00277198