MMsINC Database Search


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MMsINC code: MMs02213468

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

O1C(CCC1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4797 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: -0.69722	SlogP: -0.0606	Reactive groups: 0

Topological Properties
Globularity: 0.122835	Sterimol/B1: 2.72521	Sterimol/B2: 3.06759	Sterimol/B3: 4.22987
Sterimol/B4: 4.59892	Sterimol/L: 12.9049

Surface and Volume Properties
Accessible surface: 422.092	Positive charged surface: 289.428	Negative charged surface: 132.665	Volume: 201.625
Hydrophobic surface: 259.296	Hydrophilic surface: 162.796

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.