MMsINC Database Search


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MMsINC code: MMs00793800

Type: Neutral
Formula: C₁₅H₁₃NO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3639 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.43624	SlogP: 2.65112	Reactive groups: 0

Topological Properties
Globularity: 0.0343149	Sterimol/B1: 2.11267	Sterimol/B2: 2.21404	Sterimol/B3: 3.53778
Sterimol/B4: 7.4148	Sterimol/L: 14.4876

Surface and Volume Properties
Accessible surface: 481.644	Positive charged surface: 282.122	Negative charged surface: 199.522	Volume: 248.5
Hydrophobic surface: 329.318	Hydrophilic surface: 152.326

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00793801
CHEMBRIDGE-ZINC04825121