MMsINC Database Search


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

MMsINC code: MMs03545657

Type: Ionized
Formula: C₁₇H₁₂NO₃-

SMILES:

o1nc(cc1-c1ccccc1CC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C17H13NO3/c19-17(20)10-13-8-4-5-9-14(13)16-11-15(18-21-16)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1172 kcal/mol

Physical Properties
Molecular Weight: 278.287 g/mol	logS: -5.11291	SlogP: 2.30097	Reactive groups: 0

Topological Properties
Globularity: 0.0474095	Sterimol/B1: 3.11278	Sterimol/B2: 3.36411	Sterimol/B3: 4.6956
Sterimol/B4: 5.05595	Sterimol/L: 15.5582

Surface and Volume Properties
Accessible surface: 513.29	Positive charged surface: 244.71	Negative charged surface: 268.58	Volume: 264.625
Hydrophobic surface: 404.167	Hydrophilic surface: 109.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03545656
PUBCHEM-ZINC06116681