MMsINC Database Search


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MMsINC code: MMs01418566

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O(C(=O)c1ccccc1)CC(=O)NC(=O)NCC

InChI:

InChI=1/C12H14N2O4/c1-2-13-12(17)14-10(15)8-18-11(16)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3442 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.49492	SlogP: 0.6891	Reactive groups: 0

Topological Properties
Globularity: 0.00657828	Sterimol/B1: 2.37528	Sterimol/B2: 2.37626	Sterimol/B3: 3.97688
Sterimol/B4: 4.26818	Sterimol/L: 18.0722

Surface and Volume Properties
Accessible surface: 502.971	Positive charged surface: 316.456	Negative charged surface: 186.516	Volume: 233.5
Hydrophobic surface: 333.873	Hydrophilic surface: 169.098

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.