MMsINC Database Search


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

MMsINC code: MMs02355691

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C)c1cc2N(C)C(=O)C(C)=C(O)c2cc1

InChI:

InChI=1/C12H13NO3/c1-7-11(14)9-5-4-8(16-3)6-10(9)13(2)12(7)15/h4-6,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9946 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.85061	SlogP: 1.9606	Reactive groups: 0

Topological Properties
Globularity: 0.0189691	Sterimol/B1: 2.51183	Sterimol/B2: 2.51207	Sterimol/B3: 3.53163
Sterimol/B4: 5.75861	Sterimol/L: 13.2951

Surface and Volume Properties
Accessible surface: 412.664	Positive charged surface: 295.281	Negative charged surface: 117.383	Volume: 208.125
Hydrophobic surface: 334.85	Hydrophilic surface: 77.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.