MMsINC Database Search


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MMsINC code: MMs01430701

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)NC(OCC)=O

InChI:

InChI=1/C13H15NO6/c1-2-19-13(18)14-11(16)8-20-12(17)10-5-3-9(7-15)4-6-10/h3-6,15H,2,7-8H2,1H3,(H,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9366 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -2.50154	SlogP: 0.8748	Reactive groups: 0

Topological Properties
Globularity: 0.00922668	Sterimol/B1: 2.46048	Sterimol/B2: 2.85189	Sterimol/B3: 3.46685
Sterimol/B4: 4.61567	Sterimol/L: 19.5604

Surface and Volume Properties
Accessible surface: 547.129	Positive charged surface: 358.436	Negative charged surface: 188.693	Volume: 251.875
Hydrophobic surface: 321.982	Hydrophilic surface: 225.147

Pharmacophoric Properties
Hydrogen bond donors: 2	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.