MMsINC Database Search


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MMsINC code: MMs00042319

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)c(NC(=O)C)cc1)C

InChI:

InChI=1/C12H14N2O4/c1-7(15)13-10-5-4-9(12(17)18-3)6-11(10)14-8(2)16/h4-6H,1-3H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9193 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.18551	SlogP: 1.39	Reactive groups: 0

Topological Properties
Globularity: 0.0234025	Sterimol/B1: 2.3875	Sterimol/B2: 2.48824	Sterimol/B3: 2.69724
Sterimol/B4: 8.66791	Sterimol/L: 13.8703

Surface and Volume Properties
Accessible surface: 478.211	Positive charged surface: 317.994	Negative charged surface: 160.217	Volume: 231.25
Hydrophobic surface: 348.247	Hydrophilic surface: 129.964

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.