MMsINC Database Search


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

MMsINC code: MMs02181445

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O1C(Cc2c(cccc2)C1(O)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H18O3/c1-17(18)15-6-4-3-5-13(15)11-16(20-17)12-7-9-14(19-2)10-8-12/h3-10,16,18H,11H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8955 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.68386	SlogP: 3.58117	Reactive groups: 0

Topological Properties
Globularity: 0.0945781	Sterimol/B1: 2.35721	Sterimol/B2: 2.81669	Sterimol/B3: 4.45498
Sterimol/B4: 7.18682	Sterimol/L: 16.1681

Surface and Volume Properties
Accessible surface: 506.269	Positive charged surface: 333.646	Negative charged surface: 172.623	Volume: 269.125
Hydrophobic surface: 435.849	Hydrophilic surface: 70.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.