MMsINC Database Search


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

MMsINC code: MMs03258228

Type: Tautomer
Formula: C₁₈H₁₇NO₄

SMILES:

o1nc(cc1C1C(CC(=O)/C(=C(/O)\C)/C1=O)c1ccccc1)C

InChI:

InChI=1/C18H17NO4/c1-10-8-15(23-19-10)17-13(12-6-4-3-5-7-12)9-14(21)16(11(2)20)18(17)22/h3-8,13,17,20H,9H2,1-2H3/b16-11+/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.962 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.00137	SlogP: 3.22432	Reactive groups: 1

Topological Properties
Globularity: 0.12511	Sterimol/B1: 2.45476	Sterimol/B2: 3.77208	Sterimol/B3: 3.94839
Sterimol/B4: 8.34449	Sterimol/L: 13.5599

Surface and Volume Properties
Accessible surface: 537.157	Positive charged surface: 305.576	Negative charged surface: 231.581	Volume: 291.5
Hydrophobic surface: 411.462	Hydrophilic surface: 125.695

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs03258225
PUBCHEM-ZINC05401876