MMsINC Database Search


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MMsINC code: MMs02903456

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O(c1ccc(NC(=O)C2CC2C(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C17H15NO4/c19-16(14-10-15(14)17(20)21)18-11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-9,14-15H,10H2,(H,18,19)(H,20,21)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0718 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -3.48954	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.0542306	Sterimol/B1: 2.27391	Sterimol/B2: 3.2852	Sterimol/B3: 3.84031
Sterimol/B4: 6.13489	Sterimol/L: 17.8974

Surface and Volume Properties
Accessible surface: 549.439	Positive charged surface: 287.149	Negative charged surface: 262.291	Volume: 280.5
Hydrophobic surface: 399.908	Hydrophilic surface: 149.531

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

MMs02903455
PUBCHEM-ZINC02574821