MMsINC Database Search


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

MMsINC code: MMs00328778

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O(C)c1c2cc(n(c2ccc1)C)C(=O)[O-]

InChI:

InChI=1/C11H11NO3/c1-12-8-4-3-5-10(15-2)7(8)6-9(12)11(13)14/h3-6H,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1502 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -2.00194	SlogP: 0.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0177615	Sterimol/B1: 2.38934	Sterimol/B2: 2.39115	Sterimol/B3: 3.68932
Sterimol/B4: 6.14936	Sterimol/L: 11.8096

Surface and Volume Properties
Accessible surface: 393.179	Positive charged surface: 243.903	Negative charged surface: 143.712	Volume: 193.625
Hydrophobic surface: 299.823	Hydrophilic surface: 93.356

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:

MMs00328777
ASINEX-ZINC04384206