MMsINC Database Search


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

MMsINC code: MMs02813268

Type: Ionized
Formula: C₁₂H₁₀NO₃-

SMILES:

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

InChI:

InChI=1/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1366 kcal/mol

Physical Properties
Molecular Weight: 216.216 g/mol	logS: -2.49922	SlogP: 0.5904	Reactive groups: 0

Topological Properties
Globularity: 0.15425	Sterimol/B1: 2.40064	Sterimol/B2: 3.3971	Sterimol/B3: 5.3309
Sterimol/B4: 5.46821	Sterimol/L: 11.2769

Surface and Volume Properties
Accessible surface: 406.77	Positive charged surface: 202.734	Negative charged surface: 200.332	Volume: 200.25
Hydrophobic surface: 233.253	Hydrophilic surface: 173.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02813267
PUBCHEM-ZINC01530250