MMsINC Database Search


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MMsINC code: MMs00846958

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C(=O)CC(=O)Nc1ccccc1C(OC)=O)CC

InChI:

InChI=1/C13H15NO5/c1-3-19-12(16)8-11(15)14-10-7-5-4-6-9(10)13(17)18-2/h4-7H,3,8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9052 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.586	SlogP: 1.3649	Reactive groups: 1

Topological Properties
Globularity: 0.0176001	Sterimol/B1: 2.84503	Sterimol/B2: 3.01433	Sterimol/B3: 4.23434
Sterimol/B4: 6.37783	Sterimol/L: 16.2131

Surface and Volume Properties
Accessible surface: 526.501	Positive charged surface: 366.349	Negative charged surface: 160.152	Volume: 245
Hydrophobic surface: 402.682	Hydrophilic surface: 123.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.