MMsINC Database Search


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

MMsINC code: MMs00840483

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(O)=O)c1cccnc1

InChI:

InChI=1/C18H18N2O5/c1-20-16(10-5-4-6-19-9-10)15(18(22)23)11-7-13(24-2)14(25-3)8-12(11)17(20)21/h4-9,15-16H,1-3H3,(H,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.675 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -2.08981	SlogP: 2.1894	Reactive groups: 0

Topological Properties
Globularity: 0.305331	Sterimol/B1: 2.28906	Sterimol/B2: 2.65863	Sterimol/B3: 7.117
Sterimol/B4: 8.20051	Sterimol/L: 12.6452

Surface and Volume Properties
Accessible surface: 550.193	Positive charged surface: 422.787	Negative charged surface: 127.406	Volume: 308.625
Hydrophobic surface: 423.844	Hydrophilic surface: 126.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00840484
CHEMDIV-ZINC00211544