MMsINC Database Search


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MMsINC code: MMs01358308

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C(=O)COC)CC(=O)NC(=O)Cc1ccccc1

InChI:

InChI=1/C13H15NO5/c1-18-9-13(17)19-8-12(16)14-11(15)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0728 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.5306	SlogP: 0.06147	Reactive groups: 1

Topological Properties
Globularity: 0.036818	Sterimol/B1: 2.66579	Sterimol/B2: 3.61786	Sterimol/B3: 3.62061
Sterimol/B4: 4.14975	Sterimol/L: 18.9274

Surface and Volume Properties
Accessible surface: 527.331	Positive charged surface: 358.312	Negative charged surface: 169.019	Volume: 248.125
Hydrophobic surface: 397.295	Hydrophilic surface: 130.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.