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MMsINC code: MMs00602529

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C12H15NO3/c1-9(14)7-12(15)13-8-10-3-5-11(16-2)6-4-10/h3-7,14H,8H2,1-2H3,(H,13,15)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2245 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.76865	SlogP: 2.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0624364	Sterimol/B1: 2.32986	Sterimol/B2: 3.43118	Sterimol/B3: 3.9591
Sterimol/B4: 5.02594	Sterimol/L: 16.0277

Surface and Volume Properties
Accessible surface: 467.624	Positive charged surface: 307.054	Negative charged surface: 160.57	Volume: 218.375
Hydrophobic surface: 373.395	Hydrophilic surface: 94.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00602531 CHEMBRIDGE-ZINC00292946	MMs00602532 CHEMBRIDGE-ZINC00292946	MMs00602530 CHEMBRIDGE-ZINC00292946
MMs00602533 CHEMBRIDGE-ZINC00292946