MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02313867

Type: Neutral
Formula: C₁₀H₁₄N₂O₃

SMILES:

O(C(=O)C(N)C(O)c1ccncc1)CC

InChI:

InChI=1/C10H14N2O3/c1-2-15-10(14)8(11)9(13)7-3-5-12-6-4-7/h3-6,8-9,13H,2,11H2,1H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7839 kcal/mol

Physical Properties
Molecular Weight: 210.233 g/mol	logS: -0.3245	SlogP: 0.1009	Reactive groups: 0

Topological Properties
Globularity: 0.0669626	Sterimol/B1: 2.84529	Sterimol/B2: 3.03283	Sterimol/B3: 3.30989
Sterimol/B4: 4.85186	Sterimol/L: 13.8221

Surface and Volume Properties
Accessible surface: 426.646	Positive charged surface: 313.52	Negative charged surface: 113.126	Volume: 201.875
Hydrophobic surface: 275.277	Hydrophilic surface: 151.369

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.