MMsINC Database Search


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

MMsINC code: MMs02868037

Type: Neutral
Formula: C₂₂H₁₆O₂

SMILES:

O(C(=O)c1ccccc1)C(C)=C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C22H16O2/c1-15(24-22(23)16-9-3-2-4-10-16)21-19-13-7-5-11-17(19)18-12-6-8-14-20(18)21/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.896 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -6.58008	SlogP: 5.12059	Reactive groups: 0

Topological Properties
Globularity: 0.044988	Sterimol/B1: 1.969	Sterimol/B2: 2.2779	Sterimol/B3: 4.19632
Sterimol/B4: 8.99117	Sterimol/L: 16.4188

Surface and Volume Properties
Accessible surface: 556.615	Positive charged surface: 277.059	Negative charged surface: 268.607	Volume: 315.25
Hydrophobic surface: 530.55	Hydrophilic surface: 26.065

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.