MMsINC Database Search


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MMsINC code: MMs00365899

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1cc(ccc1C)C

InChI:

InChI=1/C13H15NO3/c1-8-3-4-9(2)11(5-8)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2372 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -1.89845	SlogP: 1.74094	Reactive groups: 0

Topological Properties
Globularity: 0.102721	Sterimol/B1: 2.23537	Sterimol/B2: 3.30559	Sterimol/B3: 4.27048
Sterimol/B4: 6.88229	Sterimol/L: 13.5596

Surface and Volume Properties
Accessible surface: 453.659	Positive charged surface: 272.498	Negative charged surface: 181.161	Volume: 226.5
Hydrophobic surface: 325.096	Hydrophilic surface: 128.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00365900
ASINEX-ZINC04724360