MMsINC Database Search


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

MMsINC code: MMs02320352

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

OC(=O)C(NCCNC(C(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O4/c21-17(22)15(13-7-3-1-4-8-13)19-11-12-20-16(18(23)24)14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2,(H,21,22)(H,23,24)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.337 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -2.6519	SlogP: 2.0084	Reactive groups: 0

Topological Properties
Globularity: 0.0605908	Sterimol/B1: 3.44462	Sterimol/B2: 3.44719	Sterimol/B3: 3.94012
Sterimol/B4: 6.35957	Sterimol/L: 18.0988

Surface and Volume Properties
Accessible surface: 614.356	Positive charged surface: 361.791	Negative charged surface: 252.566	Volume: 315.875
Hydrophobic surface: 430.444	Hydrophilic surface: 183.912

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs02320353
NCID-ZINC01687655