MMsINC Database Search


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

MMsINC code: MMs02549524

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1ccccc1NC(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H15NO3/c1-19-13-10-6-5-9-12(13)16-14(15(17)18)11-7-3-2-4-8-11/h2-10,14,16H,1H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2779 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.99546	SlogP: 3.0285	Reactive groups: 0

Topological Properties
Globularity: 0.100746	Sterimol/B1: 2.5065	Sterimol/B2: 3.5185	Sterimol/B3: 3.96079
Sterimol/B4: 7.3757	Sterimol/L: 13.4598

Surface and Volume Properties
Accessible surface: 490.982	Positive charged surface: 303.858	Negative charged surface: 187.123	Volume: 249.875
Hydrophobic surface: 401.931	Hydrophilic surface: 89.051

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

Ions/Tautomers related molecules

MMs02549525
OAKWOOD-ZINC04244815