MMsINC Database Search


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

MMsINC code: MMs02219801

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

O1c2c(C(O)=C(Cc3ccccc3)C1=O)c(O)ccc2

InChI:

InChI=1/C16H12O4/c17-12-7-4-8-13-14(12)15(18)11(16(19)20-13)9-10-5-2-1-3-6-10/h1-8,17-18H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1351 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.92209	SlogP: 2.82297	Reactive groups: 0

Topological Properties
Globularity: 0.127537	Sterimol/B1: 2.26818	Sterimol/B2: 3.97734	Sterimol/B3: 4.51562
Sterimol/B4: 5.3182	Sterimol/L: 13.5028

Surface and Volume Properties
Accessible surface: 468.98	Positive charged surface: 270.018	Negative charged surface: 198.961	Volume: 244.5
Hydrophobic surface: 357.235	Hydrophilic surface: 111.745

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.