MMsINC Database Search


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

MMsINC code: MMs02527441

Type: Ionized
Formula: C₁₆H₁₂NO₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5439 kcal/mol

Physical Properties
Molecular Weight: 266.276 g/mol	logS: -3.83541	SlogP: 2.4263	Reactive groups: 0

Topological Properties
Globularity: 0.186611	Sterimol/B1: 2.50617	Sterimol/B2: 2.5997	Sterimol/B3: 4.44285
Sterimol/B4: 8.53445	Sterimol/L: 12.094

Surface and Volume Properties
Accessible surface: 468.48	Positive charged surface: 220.279	Negative charged surface: 248.201	Volume: 256.875
Hydrophobic surface: 380.233	Hydrophilic surface: 88.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs02527440
NIH-ZINC04034693