MMsINC Database Search


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MMsINC code: MMs03216445

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)c1cccc(NC(=O)C)c1O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9852 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.34644	SlogP: 2.5698	Reactive groups: 0

Topological Properties
Globularity: 0.0390585	Sterimol/B1: 2.50598	Sterimol/B2: 3.05247	Sterimol/B3: 3.33672
Sterimol/B4: 6.25171	Sterimol/L: 16.7297

Surface and Volume Properties
Accessible surface: 505.627	Positive charged surface: 296.298	Negative charged surface: 209.329	Volume: 251.875
Hydrophobic surface: 397.279	Hydrophilic surface: 108.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.