MMsINC Database Search


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

MMsINC code: MMs03521854

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1C2C1c1c(ccc3c1c(C)c(c1c3cccc1)C)C(O)C2O

InChI:

InChI=1/C20H18O3/c1-9-10(2)15-13(12-6-4-3-5-11(9)12)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.207 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -6.07084	SlogP: 3.64864	Reactive groups: 1

Topological Properties
Globularity: 0.073993	Sterimol/B1: 2.26999	Sterimol/B2: 3.69059	Sterimol/B3: 3.81354
Sterimol/B4: 7.4225	Sterimol/L: 14.155

Surface and Volume Properties
Accessible surface: 501.478	Positive charged surface: 288.1	Negative charged surface: 193.654	Volume: 291.75
Hydrophobic surface: 397.36	Hydrophilic surface: 104.118

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.