MMsINC Database Search


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MMsINC code: MMs02289315

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

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

InChI:

InChI=1/C12H15NO4/c1-3-16-11(14)9-5-7-10(8-6-9)13-12(15)17-4-2/h5-8H,3-4H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7031 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -2.69994	SlogP: 2.4317	Reactive groups: 0

Topological Properties
Globularity: 0.015353	Sterimol/B1: 2.66518	Sterimol/B2: 2.87147	Sterimol/B3: 3.24522
Sterimol/B4: 4.54697	Sterimol/L: 18.1059

Surface and Volume Properties
Accessible surface: 498.184	Positive charged surface: 336.132	Negative charged surface: 162.052	Volume: 227.625
Hydrophobic surface: 351.059	Hydrophilic surface: 147.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.