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MMsINC code: MMs00602533

Type: Tautomer
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)=53.7312 kcal/mol

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

Topological Properties
Globularity: 0.0547571	Sterimol/B1: 3.14763	Sterimol/B2: 3.16881	Sterimol/B3: 3.54004
Sterimol/B4: 4.39875	Sterimol/L: 15.8275

Surface and Volume Properties
Accessible surface: 464.326	Positive charged surface: 309.161	Negative charged surface: 155.164	Volume: 219.375
Hydrophobic surface: 361.034	Hydrophilic surface: 103.292

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

search links for this molecule:

Parent related molecule:

MMs00602529
CHEMBRIDGE-ZINC00292946