MMsINC Database Search


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MMsINC code: MMs03809485

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

O1CCC(N2C=CC(=O)NC2=O)C1CCO

InChI:

InChI=1/C10H14N2O4/c13-5-2-8-7(3-6-16-8)12-4-1-9(14)11-10(12)15/h1,4,7-8,13H,2-3,5-6H2,(H,11,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0477 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -0.79954	SlogP: -0.4082	Reactive groups: 0

Topological Properties
Globularity: 0.286641	Sterimol/B1: 3.04327	Sterimol/B2: 3.6498	Sterimol/B3: 4.48603
Sterimol/B4: 5.75936	Sterimol/L: 10.7693

Surface and Volume Properties
Accessible surface: 406.723	Positive charged surface: 290.257	Negative charged surface: 116.466	Volume: 200.375
Hydrophobic surface: 253.912	Hydrophilic surface: 152.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.