MMsINC Database Search


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

MMsINC code: MMs00128248

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

O(CC(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C11H9NO3/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9/h1-6H,7H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1969 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -2.28009	SlogP: 0.3635	Reactive groups: 0

Topological Properties
Globularity: 0.0256288	Sterimol/B1: 2.56587	Sterimol/B2: 2.95113	Sterimol/B3: 2.95611
Sterimol/B4: 7.2587	Sterimol/L: 11.8547

Surface and Volume Properties
Accessible surface: 397.626	Positive charged surface: 214.903	Negative charged surface: 177.462	Volume: 187.25
Hydrophobic surface: 273.6	Hydrophilic surface: 124.026

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

MMs00128247
ASINEX-ZINC00400088