MMsINC Database Search


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MMsINC code: MMs00793801

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C15H13NO4/c1-9-4-2-3-5-11(9)14(18)16-13-7-6-10(17)8-12(13)15(19)20/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)=41.8929 kcal/mol

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

Topological Properties
Globularity: 0.0476969	Sterimol/B1: 2.21779	Sterimol/B2: 2.29494	Sterimol/B3: 3.7827
Sterimol/B4: 7.29649	Sterimol/L: 14.7074

Surface and Volume Properties
Accessible surface: 476.31	Positive charged surface: 244.808	Negative charged surface: 231.502	Volume: 247.75
Hydrophobic surface: 334.847	Hydrophilic surface: 141.463

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:

MMs00793800
CHEMBRIDGE-ZINC04825121