MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03855722

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

Oc1ccccc1\C=N/C(CC(C)C)C(O)=O

InChI:

InChI=1/C13H17NO3/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)/b14-8-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.076 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.67907	SlogP: 2.3104	Reactive groups: 0

Topological Properties
Globularity: 0.286174	Sterimol/B1: 2.49223	Sterimol/B2: 3.25618	Sterimol/B3: 4.8357
Sterimol/B4: 7.52432	Sterimol/L: 10.6614

Surface and Volume Properties
Accessible surface: 437.857	Positive charged surface: 277.692	Negative charged surface: 160.165	Volume: 232.25
Hydrophobic surface: 259.03	Hydrophilic surface: 178.827

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03855723
PUBCHEM-ZINC06762353