MMsINC Database Search


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

MMsINC code: MMs00440231

Type: Neutral
Formula: C₁₇H₂₀N₂O₄

SMILES:

O(C(C)C)c1ccc(cc1)CC=1NC(=O)C(CC(O)=O)=C(N=1)C

InChI:

InChI=1/C17H20N2O4/c1-10(2)23-13-6-4-12(5-7-13)8-15-18-11(3)14(9-16(20)21)17(22)19-15/h4-7,10H,8-9H2,1-3H3,(H,20,21)(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2084 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.39428	SlogP: 2.29327	Reactive groups: 0

Topological Properties
Globularity: 0.0667436	Sterimol/B1: 2.40129	Sterimol/B2: 2.93235	Sterimol/B3: 4.60335
Sterimol/B4: 6.69717	Sterimol/L: 16.4392

Surface and Volume Properties
Accessible surface: 577.832	Positive charged surface: 382.678	Negative charged surface: 195.155	Volume: 300.75
Hydrophobic surface: 372.976	Hydrophilic surface: 204.856

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00440232
ASINEX-ZINC05045283