MMsINC Database Search


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

MMsINC code: MMs02567856

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(cc(C)c(c2)C)C(=O)C(OC)=C1c1ccccc1

InChI:

InChI=1/C18H16O3/c1-11-9-14-15(10-12(11)2)21-17(18(20-3)16(14)19)13-7-5-4-6-8-13/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2285 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.58274	SlogP: 3.89374	Reactive groups: 1

Topological Properties
Globularity: 0.0491453	Sterimol/B1: 3.14547	Sterimol/B2: 3.28065	Sterimol/B3: 4.03744
Sterimol/B4: 5.22558	Sterimol/L: 14.9618

Surface and Volume Properties
Accessible surface: 518.68	Positive charged surface: 327.622	Negative charged surface: 191.058	Volume: 276.75
Hydrophobic surface: 479.66	Hydrophilic surface: 39.02

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.