MMsINC Database Search


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

MMsINC code: MMs03037211

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

O=C([O-])c1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C11H9NO3/c1-7(13)12-6-9(11(14)15)8-4-2-3-5-10(8)12/h2-6H,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6709 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -2.19331	SlogP: 0.6649	Reactive groups: 0

Topological Properties
Globularity: 0.0121371	Sterimol/B1: 2.3855	Sterimol/B2: 2.3866	Sterimol/B3: 3.7732
Sterimol/B4: 6.2479	Sterimol/L: 11.4057

Surface and Volume Properties
Accessible surface: 381.124	Positive charged surface: 169.899	Negative charged surface: 205.961	Volume: 184.125
Hydrophobic surface: 236.762	Hydrophilic surface: 144.362

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:

MMs03037210
PUBCHEM-ZINC03666095