MMsINC Database Search


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MMsINC code: MMs03377755

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

O(C)c1cc(ccc1OC)CC(N)(C(OC)=O)C

InChI:

InChI=1/C13H19NO4/c1-13(14,12(15)18-4)8-9-5-6-10(16-2)11(7-9)17-3/h5-7H,8,14H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2811 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -1.94741	SlogP: 1.13667	Reactive groups: 0

Topological Properties
Globularity: 0.0684404	Sterimol/B1: 2.38201	Sterimol/B2: 4.2583	Sterimol/B3: 4.33555
Sterimol/B4: 5.17779	Sterimol/L: 15.2421

Surface and Volume Properties
Accessible surface: 490.019	Positive charged surface: 393.921	Negative charged surface: 96.0983	Volume: 249.625
Hydrophobic surface: 392.099	Hydrophilic surface: 97.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.