MMsINC Database Search


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

MMsINC code: MMs00830193

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

O1c2c(ccc3c2cccc3)C(=O)C=C1c1ccc(OC)cc1

InChI:

InChI=1/C20H14O3/c1-22-15-9-6-14(7-10-15)19-12-18(21)17-11-8-13-4-2-3-5-16(13)20(17)23-19/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4872 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.47675	SlogP: 4.4646	Reactive groups: 1

Topological Properties
Globularity: 0.00256659	Sterimol/B1: 2.37469	Sterimol/B2: 2.37541	Sterimol/B3: 4.67911
Sterimol/B4: 6.23212	Sterimol/L: 16.9822

Surface and Volume Properties
Accessible surface: 533.75	Positive charged surface: 291.839	Negative charged surface: 230.84	Volume: 290.5
Hydrophobic surface: 480.989	Hydrophilic surface: 52.761

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.