MMsINC Database Search


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

MMsINC code: MMs02926296

Type: Ionized
Formula: C₁₀H₁₀NO₃-

SMILES:

O=C(Nc1ccccc1CC)C(=O)[O-]

InChI:

InChI=1/C10H11NO3/c1-2-7-5-3-4-6-8(7)11-9(12)10(13)14/h3-6H,2H2,1H3,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2337 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -2.51895	SlogP: -0.06263	Reactive groups: 0

Topological Properties
Globularity: 0.0686698	Sterimol/B1: 2.1663	Sterimol/B2: 2.53773	Sterimol/B3: 3.46857
Sterimol/B4: 7.41044	Sterimol/L: 11.9753

Surface and Volume Properties
Accessible surface: 386.351	Positive charged surface: 198.26	Negative charged surface: 188.092	Volume: 181
Hydrophobic surface: 234.782	Hydrophilic surface: 151.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02926295
PUBCHEM-ZINC02786946