MMsINC Database Search


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

MMsINC code: MMs02138164

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1c2c(cccc2)C(=O)CC1c1ccc(cc1)C

InChI:

InChI=1/C16H14O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-9,16H,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7631 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.01275	SlogP: 3.79702	Reactive groups: 0

Topological Properties
Globularity: 0.058298	Sterimol/B1: 2.99437	Sterimol/B2: 3.4831	Sterimol/B3: 3.55147
Sterimol/B4: 5.20307	Sterimol/L: 15.136

Surface and Volume Properties
Accessible surface: 470.242	Positive charged surface: 265.008	Negative charged surface: 205.234	Volume: 239.5
Hydrophobic surface: 425.895	Hydrophilic surface: 44.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.