MMsINC Database Search


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

MMsINC code: MMs01850200

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O=C/1CCCC\C\1=C/Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H15NO3/c16-13-8-4-1-5-10(13)9-15-12-7-3-2-6-11(12)14(17)18/h2-3,6-7,9,15H,1,4-5,8H2,(H,17,18)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8547 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.39392	SlogP: 2.8237	Reactive groups: 1

Topological Properties
Globularity: 0.0214561	Sterimol/B1: 2.90242	Sterimol/B2: 2.94642	Sterimol/B3: 3.47769
Sterimol/B4: 6.3533	Sterimol/L: 13.9957

Surface and Volume Properties
Accessible surface: 460.613	Positive charged surface: 280.689	Negative charged surface: 179.924	Volume: 233
Hydrophobic surface: 337	Hydrophilic surface: 123.613

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Ions/Tautomers related molecules

MMs01850202
IBS-ZINC02395731