MMsINC Database Search


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

MMsINC code: MMs02551485

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

Oc1ccc(cc1)C(N(C(=O)C)C)C(OCC)=O

InChI:

InChI=1/C13H17NO4/c1-4-18-13(17)12(14(3)9(2)15)10-5-7-11(16)8-6-10/h5-8,12,16H,4H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9569 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.80581	SlogP: 1.5702	Reactive groups: 0

Topological Properties
Globularity: 0.324826	Sterimol/B1: 3.36512	Sterimol/B2: 3.47441	Sterimol/B3: 4.28872
Sterimol/B4: 7.53896	Sterimol/L: 12.6066

Surface and Volume Properties
Accessible surface: 489.16	Positive charged surface: 322.541	Negative charged surface: 166.619	Volume: 242.125
Hydrophobic surface: 350.108	Hydrophilic surface: 139.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.