MMsINC Database Search


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

MMsINC code: MMs02419454

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O=C1NC(C)=C(C(O)=O)C(C1)c1ccccc1

InChI:

InChI=1/C13H13NO3/c1-8-12(13(16)17)10(7-11(15)14-8)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4505 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -2.08196	SlogP: 1.6487	Reactive groups: 0

Topological Properties
Globularity: 0.309798	Sterimol/B1: 2.16494	Sterimol/B2: 4.69913	Sterimol/B3: 5.28834
Sterimol/B4: 5.5001	Sterimol/L: 11.3157

Surface and Volume Properties
Accessible surface: 420.373	Positive charged surface: 248.2	Negative charged surface: 172.173	Volume: 214.375
Hydrophobic surface: 283.695	Hydrophilic surface: 136.678

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02419455
NCID-ZINC04962813