MMsINC Database Search


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

MMsINC code: MMs00845158

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O=C1C=C(N(C(=C1)C)c1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C14H13NO3/c1-9-7-13(16)8-10(2)15(9)12-5-3-11(4-6-12)14(17)18/h3-8H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1575 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.91934	SlogP: 2.5815	Reactive groups: 1

Topological Properties
Globularity: 0.120365	Sterimol/B1: 2.32425	Sterimol/B2: 3.45543	Sterimol/B3: 3.85475
Sterimol/B4: 7.27857	Sterimol/L: 14.326

Surface and Volume Properties
Accessible surface: 441.839	Positive charged surface: 244.262	Negative charged surface: 197.577	Volume: 230.5
Hydrophobic surface: 295.569	Hydrophilic surface: 146.27

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:

Ions/Tautomers related molecules

MMs00845159
CHEMDIV-ZINC00240029