MMsINC Database Search


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MMsINC code: MMs01688076

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NC(=O)NCC(C)C

InChI:

InChI=1/C13H18N2O3/c1-9(2)8-14-13(17)15-12(16)10-4-6-11(18-3)7-5-10/h4-7,9H,8H2,1-3H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.686 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.54067	SlogP: 1.7906	Reactive groups: 0

Topological Properties
Globularity: 0.0189729	Sterimol/B1: 2.34562	Sterimol/B2: 3.70901	Sterimol/B3: 3.76239
Sterimol/B4: 4.57725	Sterimol/L: 17.3025

Surface and Volume Properties
Accessible surface: 508.056	Positive charged surface: 351.687	Negative charged surface: 156.369	Volume: 247
Hydrophobic surface: 363.384	Hydrophilic surface: 144.672

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.