MMsINC Database Search


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

MMsINC code: MMs03218849

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O(C(=O)C)C1C2C(CC=C1)c1c3c2cccc3ccc1

InChI:

InChI=1/C18H16O2/c1-11(19)20-16-10-4-8-14-13-7-2-5-12-6-3-9-15(17(12)13)18(14)16/h2-7,9-10,14,16,18H,8H2,1H3/t14-,16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3236 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.49634	SlogP: 3.9122	Reactive groups: 0

Topological Properties
Globularity: 0.097694	Sterimol/B1: 3.09065	Sterimol/B2: 3.8513	Sterimol/B3: 3.89478
Sterimol/B4: 6.10998	Sterimol/L: 13.7236

Surface and Volume Properties
Accessible surface: 475.157	Positive charged surface: 280.873	Negative charged surface: 187.414	Volume: 260.25
Hydrophobic surface: 411.665	Hydrophilic surface: 63.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.