MMsINC Database Search


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MMsINC code: MMs02161794

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

O(CC)c1ccccc1C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C13H12N2O4/c1-2-19-10-6-4-3-5-8(10)7-9-11(16)14-13(18)15-12(9)17/h3-7H,2H2,1H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.43 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -3.18869	SlogP: 0.8347	Reactive groups: 0

Topological Properties
Globularity: 0.0812914	Sterimol/B1: 1.97375	Sterimol/B2: 2.77574	Sterimol/B3: 3.8292
Sterimol/B4: 8.02897	Sterimol/L: 13.5315

Surface and Volume Properties
Accessible surface: 472.635	Positive charged surface: 290.755	Negative charged surface: 181.88	Volume: 230.75
Hydrophobic surface: 262.921	Hydrophilic surface: 209.714

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