MMsINC Database Search


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MMsINC code: MMs02838534

Type: Neutral
Formula: C₁₂H₁₇NO₄

SMILES:

O(CC(O)COC(=O)NC)c1ccccc1C

InChI:

InChI=1/C12H17NO4/c1-9-5-3-4-6-11(9)16-7-10(14)8-17-12(15)13-2/h3-6,10,14H,7-8H2,1-2H3,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7471 kcal/mol

Physical Properties
Molecular Weight: 239.271 g/mol	logS: -1.64258	SlogP: 1.09072	Reactive groups: 0

Topological Properties
Globularity: 0.0228481	Sterimol/B1: 1.969	Sterimol/B2: 2.38074	Sterimol/B3: 3.59326
Sterimol/B4: 6.8269	Sterimol/L: 16.8807

Surface and Volume Properties
Accessible surface: 501.008	Positive charged surface: 355.373	Negative charged surface: 145.635	Volume: 232.875
Hydrophobic surface: 384.111	Hydrophilic surface: 116.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.