MMsINC Database Search


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

MMsINC code: MMs02527440

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

o1cccc1-c1n(Cc2ccccc2)c(cc1)C(O)=O

InChI:

InChI=1/C16H13NO3/c18-16(19)14-9-8-13(15-7-4-10-20-15)17(14)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.006 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.57496	SlogP: 3.761	Reactive groups: 0

Topological Properties
Globularity: 0.144408	Sterimol/B1: 2.097	Sterimol/B2: 2.29921	Sterimol/B3: 4.41779
Sterimol/B4: 8.47894	Sterimol/L: 12.2747

Surface and Volume Properties
Accessible surface: 470.579	Positive charged surface: 236.989	Negative charged surface: 233.59	Volume: 255.75
Hydrophobic surface: 377.892	Hydrophilic surface: 92.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02527441
NIH-ZINC04034693