MMsINC Database Search


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

MMsINC code: MMs02818495

Type: Tautomer
Formula: C₁₈H₁₆O₄

SMILES:

O(C)c1ccc(cc1)/C(/O)=C\C(=O)CC(=O)c1ccccc1

InChI:

InChI=1/C18H16O4/c1-22-16-9-7-14(8-10-16)18(21)12-15(19)11-17(20)13-5-3-2-4-6-13/h2-10,12,21H,11H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.196 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.90124	SlogP: 3.4362	Reactive groups: 1

Topological Properties
Globularity: 0.0457028	Sterimol/B1: 2.33648	Sterimol/B2: 2.76782	Sterimol/B3: 4.11064
Sterimol/B4: 8.94512	Sterimol/L: 15.5797

Surface and Volume Properties
Accessible surface: 546.751	Positive charged surface: 344.635	Negative charged surface: 202.116	Volume: 285.375
Hydrophobic surface: 452.33	Hydrophilic surface: 94.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs02818492
PUBCHEM-ZINC01672358