MMsINC Database Search


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

MMsINC code: MMs02251657

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)C(C(O)=O)c1ccc(N)cc1

InChI:

InChI=1/C15H15NO3/c1-19-13-8-4-11(5-9-13)14(15(17)18)10-2-6-12(16)7-3-10/h2-9,14H,16H2,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3873 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.82947	SlogP: 2.4939	Reactive groups: 0

Topological Properties
Globularity: 0.175796	Sterimol/B1: 2.59093	Sterimol/B2: 3.55067	Sterimol/B3: 4.20806
Sterimol/B4: 6.47141	Sterimol/L: 13.9395

Surface and Volume Properties
Accessible surface: 484.085	Positive charged surface: 315.426	Negative charged surface: 168.659	Volume: 248.375
Hydrophobic surface: 328.96	Hydrophilic surface: 155.125

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

MMs02251658
NCID-ZINC01597906