MMsINC Database Search


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

MMsINC code: MMs00255595

Type: Neutral
Formula: C₂₀H₁₆O₂

SMILES:

OC(=O)CC(C)c1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C20H16O2/c1-12(11-18(21)22)16-9-7-15-6-5-13-3-2-4-14-8-10-17(16)20(15)19(13)14/h2-10,12H,11H2,1H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.261 kcal/mol

Physical Properties
Molecular Weight: 288.346 g/mol	logS: -6.89803	SlogP: 5.1622	Reactive groups: 0

Topological Properties
Globularity: 0.0599323	Sterimol/B1: 2.34357	Sterimol/B2: 5.02719	Sterimol/B3: 5.10423
Sterimol/B4: 5.16141	Sterimol/L: 15.0539

Surface and Volume Properties
Accessible surface: 510.874	Positive charged surface: 263.398	Negative charged surface: 215.316	Volume: 282.375
Hydrophobic surface: 399.626	Hydrophilic surface: 111.248

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00255596
ASINEX-ZINC01661376