MMsINC Database Search


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MMsINC code: MMs03293499

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

O(C)c1ccc(cc1)CC(=O)NCC(OC)=O

InChI:

InChI=1/C12H15NO4/c1-16-10-5-3-9(4-6-10)7-11(14)13-8-12(15)17-2/h3-6H,7-8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6338 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.05103	SlogP: 0.52687	Reactive groups: 1

Topological Properties
Globularity: 0.0424893	Sterimol/B1: 2.35595	Sterimol/B2: 2.66024	Sterimol/B3: 3.94341
Sterimol/B4: 4.9843	Sterimol/L: 17.6668

Surface and Volume Properties
Accessible surface: 492.114	Positive charged surface: 366.347	Negative charged surface: 125.767	Volume: 226.75
Hydrophobic surface: 385.659	Hydrophilic surface: 106.455

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.