MMsINC Database Search


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MMsINC code: MMs00787622

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O1CCOc2c1cc(NC(=O)CCOCC)cc2

InChI:

InChI=1/C13H17NO4/c1-2-16-6-5-13(15)14-10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,2,5-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5285 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.18834	SlogP: 1.8229	Reactive groups: 0

Topological Properties
Globularity: 0.0240867	Sterimol/B1: 3.09833	Sterimol/B2: 3.26185	Sterimol/B3: 3.38029
Sterimol/B4: 4.47201	Sterimol/L: 18.0237

Surface and Volume Properties
Accessible surface: 506.209	Positive charged surface: 388.128	Negative charged surface: 118.081	Volume: 241.875
Hydrophobic surface: 412.275	Hydrophilic surface: 93.934

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.