MMsINC Database Search


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MMsINC code: MMs02249701

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)c1cc(N)ccc1CC(OCC)=O)CC

InChI:

InChI=1/C13H17NO4/c1-3-17-12(15)7-9-5-6-10(14)8-11(9)13(16)18-4-2/h5-6,8H,3-4,7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9277 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.58511	SlogP: 1.55107	Reactive groups: 1

Topological Properties
Globularity: 0.0762656	Sterimol/B1: 2.61451	Sterimol/B2: 3.6892	Sterimol/B3: 5.98909
Sterimol/B4: 6.43522	Sterimol/L: 13.5834

Surface and Volume Properties
Accessible surface: 508.106	Positive charged surface: 369.522	Negative charged surface: 138.584	Volume: 245
Hydrophobic surface: 351.885	Hydrophilic surface: 156.221

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.