MMsINC Database Search


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MMsINC code: MMs00571696

Type: Neutral
Formula: C₁₀H₁₄N₂O₃

SMILES:

O(C)c1cc(N)ccc1NC(OCC)=O

InChI:

InChI=1/C10H14N2O3/c1-3-15-10(13)12-8-5-4-7(11)6-9(8)14-2/h4-6H,3,11H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9992 kcal/mol

Physical Properties
Molecular Weight: 210.233 g/mol	logS: -1.76226	SlogP: 1.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0228887	Sterimol/B1: 2.58259	Sterimol/B2: 2.77148	Sterimol/B3: 4.96236
Sterimol/B4: 5.03539	Sterimol/L: 14.1957

Surface and Volume Properties
Accessible surface: 443.702	Positive charged surface: 337.166	Negative charged surface: 106.535	Volume: 202.375
Hydrophobic surface: 293.869	Hydrophilic surface: 149.833

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