MMsINC Database Search


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

MMsINC code: MMs00730816

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H18N2O4/c1-12(14-5-3-2-4-6-14)20-18(22)17(21)19-10-13-7-8-15-16(9-13)24-11-23-15/h2-9,12H,10-11H2,1H3,(H,19,21)(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8019 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.75379	SlogP: 2.2708	Reactive groups: 0

Topological Properties
Globularity: 0.048818	Sterimol/B1: 2.0935	Sterimol/B2: 3.00484	Sterimol/B3: 4.13362
Sterimol/B4: 6.06591	Sterimol/L: 19.447

Surface and Volume Properties
Accessible surface: 606.348	Positive charged surface: 370.221	Negative charged surface: 236.127	Volume: 309.125
Hydrophobic surface: 434.422	Hydrophilic surface: 171.926

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: no related molecules available.