MMsINC Database Search


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MMsINC code: MMs02282168

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O(C(=O)CNC(=O)CNC(=O)c1ccccc1)C

InChI:

InChI=1/C12H14N2O4/c1-18-11(16)8-13-10(15)7-14-12(17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,15)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3784 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.11175	SlogP: -0.2944	Reactive groups: 1

Topological Properties
Globularity: 0.00698389	Sterimol/B1: 2.37568	Sterimol/B2: 2.37598	Sterimol/B3: 4.05609
Sterimol/B4: 4.12127	Sterimol/L: 18.1608

Surface and Volume Properties
Accessible surface: 498.55	Positive charged surface: 325.786	Negative charged surface: 172.764	Volume: 235.125
Hydrophobic surface: 350.397	Hydrophilic surface: 148.153

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.