MMsINC Database Search


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

MMsINC code: MMs02183250

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

O1C2C=CC1C(C(O)=O)C2C(=O)Nc1ccccc1O

InChI:

InChI=1/C14H13NO5/c16-8-4-2-1-3-7(8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-6,9-12,16H,(H,15,17)(H,18,19)/t9-,10+,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6755 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -1.67996	SlogP: 0.9849	Reactive groups: 0

Topological Properties
Globularity: 0.107389	Sterimol/B1: 2.4494	Sterimol/B2: 3.69664	Sterimol/B3: 4.13206
Sterimol/B4: 5.71448	Sterimol/L: 13.7835

Surface and Volume Properties
Accessible surface: 462.018	Positive charged surface: 273.815	Negative charged surface: 188.203	Volume: 241.25
Hydrophobic surface: 246.139	Hydrophilic surface: 215.879

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02183251
MDPI-ZINC03851308