MMsINC Database Search


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MMsINC code: MMs02174908

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)C)\C(O)=O

InChI:

InChI=1/C14H17NO4/c1-9(2)19-12-6-4-11(5-7-12)8-13(14(17)18)15-10(3)16/h4-9H,1-3H3,(H,15,16)(H,17,18)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.181 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.81038	SlogP: 2.0354	Reactive groups: 0

Topological Properties
Globularity: 0.0443878	Sterimol/B1: 2.35726	Sterimol/B2: 3.9815	Sterimol/B3: 5.06242
Sterimol/B4: 5.29381	Sterimol/L: 14.687

Surface and Volume Properties
Accessible surface: 502.25	Positive charged surface: 301.862	Negative charged surface: 200.388	Volume: 255.875
Hydrophobic surface: 327.466	Hydrophilic surface: 174.784

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02174909
MAYBRIDGE-ZINC04394954