MMsINC Database Search


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

MMsINC code: MMs00065041

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O=C1N(C(=O)CC1N1CCCC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H16N2O4/c18-13-9-12(16-7-1-2-8-16)14(19)17(13)11-5-3-10(4-6-11)15(20)21/h3-6,12H,1-2,7-9H2,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9158 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.31872	SlogP: 1.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0781847	Sterimol/B1: 2.6946	Sterimol/B2: 3.1193	Sterimol/B3: 3.7693
Sterimol/B4: 6.25903	Sterimol/L: 15.4803

Surface and Volume Properties
Accessible surface: 496.044	Positive charged surface: 307.257	Negative charged surface: 188.787	Volume: 261.75
Hydrophobic surface: 333.277	Hydrophilic surface: 162.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.