MMsINC Database Search


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MMsINC code: MMs02317712

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(C(C(=O)[O-])c1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C15H13NO4/c17-14(18)13(11-7-3-1-4-8-11)20-15(19)16-12-9-5-2-6-10-12/h1-10,13H,(H,16,19)(H,17,18)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6609 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.68798	SlogP: 1.8218	Reactive groups: 0

Topological Properties
Globularity: 0.0513137	Sterimol/B1: 2.88	Sterimol/B2: 2.88475	Sterimol/B3: 4.88111
Sterimol/B4: 5.78399	Sterimol/L: 16.0911

Surface and Volume Properties
Accessible surface: 504.102	Positive charged surface: 249.925	Negative charged surface: 254.177	Volume: 253.625
Hydrophobic surface: 380.513	Hydrophilic surface: 123.589

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

MMs02317711
NCID-ZINC01684239