MMsINC Database Search


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

MMsINC code: MMs01251929

Type: Tautomer
Formula: C₁₁H₁₂NO₃-

SMILES:

O=C(NCC(=O)[O-])c1cc(cc(c1)C)C

InChI:

InChI=1/C11H13NO3/c1-7-3-8(2)5-9(4-7)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.123 kcal/mol

Physical Properties
Molecular Weight: 206.221 g/mol	logS: -2.73514	SlogP: -0.21686	Reactive groups: 0

Topological Properties
Globularity: 0.0302919	Sterimol/B1: 1.99749	Sterimol/B2: 2.49884	Sterimol/B3: 2.74919
Sterimol/B4: 7.11036	Sterimol/L: 13.6387

Surface and Volume Properties
Accessible surface: 434.844	Positive charged surface: 244.351	Negative charged surface: 190.492	Volume: 199.5
Hydrophobic surface: 295.613	Hydrophilic surface: 139.231

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:

MMs01251928
ENAMINE-ZINC02566459