MMsINC Database Search


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

MMsINC code: MMs03219165

Type: Neutral
Formula: C₂₅H₂₀O₃

SMILES:

O(C(=O)C)c1c2c(cccc2)c(OC)c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H20O3/c1-17(26)28-25-21-16-10-9-15-20(21)24(27-2)22(18-11-5-3-6-12-18)23(25)19-13-7-4-8-14-19/h3-16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.908 kcal/mol

Physical Properties
Molecular Weight: 368.432 g/mol	logS: -8.51942	SlogP: 6.1077	Reactive groups: 0

Topological Properties
Globularity: 0.121469	Sterimol/B1: 2.17435	Sterimol/B2: 3.85263	Sterimol/B3: 3.93606
Sterimol/B4: 10.6239	Sterimol/L: 14.2469

Surface and Volume Properties
Accessible surface: 599.613	Positive charged surface: 361.389	Negative charged surface: 227.81	Volume: 364.5
Hydrophobic surface: 564.747	Hydrophilic surface: 34.866

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.