MMsINC Database Search


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MMsINC code: MMs01986870

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C(=O)c1cc(NC(OCC)=O)ccc1)CCCC

InChI:

InChI=1/C14H19NO4/c1-3-5-9-19-13(16)11-7-6-8-12(10-11)15-14(17)18-4-2/h6-8,10H,3-5,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0866 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.41693	SlogP: 3.2119	Reactive groups: 0

Topological Properties
Globularity: 0.0142889	Sterimol/B1: 2.74432	Sterimol/B2: 2.764	Sterimol/B3: 3.53661
Sterimol/B4: 6.57177	Sterimol/L: 18.7418

Surface and Volume Properties
Accessible surface: 558.639	Positive charged surface: 389.482	Negative charged surface: 169.157	Volume: 263.875
Hydrophobic surface: 411.46	Hydrophilic surface: 147.179

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.