MMsINC Database Search


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MMsINC code: MMs02996775

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

Oc1cc(NC(=O)c2ccc(cc2)C)ccc1C(=O)[O-]

InChI:

InChI=1/C15H13NO4/c1-9-2-4-10(5-3-9)14(18)16-11-6-7-12(15(19)20)13(17)8-11/h2-8,17H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1053 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.69669	SlogP: 1.31642	Reactive groups: 0

Topological Properties
Globularity: 0.0163964	Sterimol/B1: 2.56701	Sterimol/B2: 2.74517	Sterimol/B3: 3.36341
Sterimol/B4: 4.54661	Sterimol/L: 16.7966

Surface and Volume Properties
Accessible surface: 490.975	Positive charged surface: 244.713	Negative charged surface: 246.262	Volume: 249.25
Hydrophobic surface: 332.615	Hydrophilic surface: 158.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02996774
PUBCHEM-ZINC03122202