MMsINC Database Search


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

MMsINC code: MMs01227889

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(c1cc(ccc1)C(N)CC(O)=O)c1ccccc1

InChI:

InChI=1/C15H15NO3/c16-14(10-15(17)18)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9138 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.71027	SlogP: 3.0489	Reactive groups: 0

Topological Properties
Globularity: 0.0967905	Sterimol/B1: 2.94853	Sterimol/B2: 3.13422	Sterimol/B3: 4.13209
Sterimol/B4: 6.52502	Sterimol/L: 13.8927

Surface and Volume Properties
Accessible surface: 490.961	Positive charged surface: 282.377	Negative charged surface: 208.584	Volume: 250.125
Hydrophobic surface: 353.529	Hydrophilic surface: 137.432

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: no related molecules available.