MMsINC Database Search


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

MMsINC code: MMs00925704

Type: Tautomer
Formula: C₂₀H₁₉NO₅

SMILES:

O(C)c1cc(ccc1)C\1N(CCO)C(=O)C(=O)/C/1=C(\O)/c1ccccc1

InChI:

InChI=1/C20H19NO5/c1-26-15-9-5-8-14(12-15)17-16(18(23)13-6-3-2-4-7-13)19(24)20(25)21(17)10-11-22/h2-9,12,17,22-23H,10-11H2,1H3/b18-16+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.258 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.71044	SlogP: 2.2047	Reactive groups: 1

Topological Properties
Globularity: 0.112796	Sterimol/B1: 2.29062	Sterimol/B2: 3.17788	Sterimol/B3: 4.46326
Sterimol/B4: 9.37657	Sterimol/L: 14.9348

Surface and Volume Properties
Accessible surface: 580.592	Positive charged surface: 392.102	Negative charged surface: 188.49	Volume: 328.375
Hydrophobic surface: 443.183	Hydrophilic surface: 137.409

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs00925701
CHEMDIV-ZINC04095382