MMsINC Database Search


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

MMsINC code: MMs02543491

Type: Neutral
Formula: C₁₈H₂₄N₂O₆

SMILES:

O(Cc1ccccc1)C(=O)N1CCN(CC1C(O)=O)C(OC(C)(C)C)=O

InChI:

InChI=1/C18H24N2O6/c1-18(2,3)26-16(23)19-9-10-20(14(11-19)15(21)22)17(24)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7498 kcal/mol

Physical Properties
Molecular Weight: 364.398 g/mol	logS: -2.77155	SlogP: 2.5955	Reactive groups: 0

Topological Properties
Globularity: 0.0621416	Sterimol/B1: 2.52998	Sterimol/B2: 4.19772	Sterimol/B3: 4.80022
Sterimol/B4: 7.39065	Sterimol/L: 17.2089

Surface and Volume Properties
Accessible surface: 645.288	Positive charged surface: 436.039	Negative charged surface: 209.249	Volume: 342
Hydrophobic surface: 471.491	Hydrophilic surface: 173.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02543492
OAKWOOD-ZINC02381623