MMsINC Database Search


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MMsINC code: MMs02750023

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CC1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C12H12N2O4/c1-18-8-4-2-7(3-5-8)6-9-10(15)13-12(17)14-11(9)16/h2-5,9H,6H2,1H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3548 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -2.16402	SlogP: 0.21987	Reactive groups: 0

Topological Properties
Globularity: 0.0490863	Sterimol/B1: 2.65456	Sterimol/B2: 3.07531	Sterimol/B3: 3.27164
Sterimol/B4: 5.21553	Sterimol/L: 13.9821

Surface and Volume Properties
Accessible surface: 438.61	Positive charged surface: 279.976	Negative charged surface: 158.634	Volume: 219
Hydrophobic surface: 252.693	Hydrophilic surface: 185.917

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.