MMsINC Database Search


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MMsINC code: MMs00594384

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1nc(ccc1)C(OC(C)C)=O)C(C)C

InChI:

InChI=1/C13H17NO4/c1-8(2)17-12(15)10-6-5-7-11(14-10)13(16)18-9(3)4/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6707 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.50488	SlogP: 2.212	Reactive groups: 0

Topological Properties
Globularity: 0.080123	Sterimol/B1: 2.38074	Sterimol/B2: 3.20004	Sterimol/B3: 4.59385
Sterimol/B4: 7.70708	Sterimol/L: 13.346

Surface and Volume Properties
Accessible surface: 522.81	Positive charged surface: 329.086	Negative charged surface: 193.724	Volume: 246.25
Hydrophobic surface: 347.156	Hydrophilic surface: 175.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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.