MMsINC Database Search


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

MMsINC code: MMs02484747

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O=C1c2c(n(C)c(\C=C/CO)c2CO)C(=O)C=C1N1CC1

InChI:

InChI=1/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.275 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -1.45257	SlogP: 0.727	Reactive groups: 1

Topological Properties
Globularity: 0.111868	Sterimol/B1: 2.25661	Sterimol/B2: 3.38899	Sterimol/B3: 5.02543
Sterimol/B4: 7.6608	Sterimol/L: 14.159

Surface and Volume Properties
Accessible surface: 513.401	Positive charged surface: 348.868	Negative charged surface: 164.534	Volume: 269.875
Hydrophobic surface: 318.826	Hydrophilic surface: 194.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.