MMsINC Database Search


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MMsINC code: MMs02852549

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C13H17NO4/c1-3-4-9-17-13(16)18-12-7-5-11(6-8-12)14-10(2)15/h5-8H,3-4,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9629 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -3.06151	SlogP: 2.9605	Reactive groups: 0

Topological Properties
Globularity: 0.0225903	Sterimol/B1: 2.97219	Sterimol/B2: 3.04301	Sterimol/B3: 3.16993
Sterimol/B4: 4.29525	Sterimol/L: 18.9242

Surface and Volume Properties
Accessible surface: 523.183	Positive charged surface: 344.209	Negative charged surface: 178.973	Volume: 245.5
Hydrophobic surface: 391.522	Hydrophilic surface: 131.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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.