MMsINC Database Search


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

MMsINC code: MMs02334268

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

OC(CNC(=O)c1ccc(cc1)C(=O)NCC(O)C)C

InChI:

InChI=1/C14H20N2O4/c1-9(17)7-15-13(19)11-3-5-12(6-4-11)14(20)16-8-10(2)18/h3-6,9-10,17-18H,7-8H2,1-2H3,(H,15,19)(H,16,20)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4137 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.92648	SlogP: -0.0922	Reactive groups: 0

Topological Properties
Globularity: 0.0147067	Sterimol/B1: 2.73471	Sterimol/B2: 2.90198	Sterimol/B3: 2.98127
Sterimol/B4: 6.23854	Sterimol/L: 18.0283

Surface and Volume Properties
Accessible surface: 553.015	Positive charged surface: 362.507	Negative charged surface: 190.508	Volume: 271.625
Hydrophobic surface: 341.532	Hydrophilic surface: 211.483

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.