MMsINC Database Search


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MMsINC code: MMs00118575

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O(C)c1ccc(N2CC(CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C13H15NO4/c1-17-11-5-3-10(4-6-11)14-8-9(7-12(14)15)13(16)18-2/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7947 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -1.72677	SlogP: 1.2211	Reactive groups: 0

Topological Properties
Globularity: 0.0210497	Sterimol/B1: 2.73566	Sterimol/B2: 3.36912	Sterimol/B3: 4.24388
Sterimol/B4: 4.26878	Sterimol/L: 17.1053

Surface and Volume Properties
Accessible surface: 475.453	Positive charged surface: 343.734	Negative charged surface: 131.719	Volume: 233.75
Hydrophobic surface: 391.977	Hydrophilic surface: 83.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.