MMsINC Database Search


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MMsINC code: MMs00483060

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)N

InChI:

InChI=1/C12H16N2O4/c1-8(15)10(11(13)16)14-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H2,13,16)(H,14,17)/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9864 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -2.01106	SlogP: 0.4139	Reactive groups: 0

Topological Properties
Globularity: 0.0681316	Sterimol/B1: 2.21782	Sterimol/B2: 3.4936	Sterimol/B3: 3.59893
Sterimol/B4: 6.46111	Sterimol/L: 14.5851

Surface and Volume Properties
Accessible surface: 494.884	Positive charged surface: 300.449	Negative charged surface: 194.435	Volume: 237.5
Hydrophobic surface: 293.697	Hydrophilic surface: 201.187

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.