MMsINC Database Search


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

MMsINC code: MMs02498131

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C/c1ccccc1

InChI:

InChI=1/C17H18O3/c1-18-15-11-14(12-16(19-2)17(15)20-3)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.867 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.4102	SlogP: 3.8828	Reactive groups: 0

Topological Properties
Globularity: 0.151034	Sterimol/B1: 2.6386	Sterimol/B2: 3.51435	Sterimol/B3: 4.08398
Sterimol/B4: 7.1114	Sterimol/L: 13.2629

Surface and Volume Properties
Accessible surface: 489.913	Positive charged surface: 375.533	Negative charged surface: 114.38	Volume: 273.5
Hydrophobic surface: 469.726	Hydrophilic surface: 20.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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.