MMsINC Database Search


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

MMsINC code: MMs02496009

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

O1c2c(C=C(C1c1ccc(O)cc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H16O2/c22-18-12-10-16(11-13-18)21-19(15-6-2-1-3-7-15)14-17-8-4-5-9-20(17)23-21/h1-14,21-22H/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.505 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.24692	SlogP: 5.162	Reactive groups: 0

Topological Properties
Globularity: 0.11475	Sterimol/B1: 3.16439	Sterimol/B2: 3.85577	Sterimol/B3: 3.94665
Sterimol/B4: 7.4012	Sterimol/L: 14.2002

Surface and Volume Properties
Accessible surface: 528.228	Positive charged surface: 299.965	Negative charged surface: 228.263	Volume: 297.75
Hydrophobic surface: 463.216	Hydrophilic surface: 65.012

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

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.