MMsINC Database Search


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

MMsINC code: MMs00012489

Type: Neutral
Formula: C₁₅H₁₆O

SMILES:

OC(C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C15H16O/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15-16H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4903 kcal/mol

Physical Properties
Molecular Weight: 212.292 g/mol	logS: -3.18704	SlogP: 3.1993	Reactive groups: 0

Topological Properties
Globularity: 0.29978	Sterimol/B1: 2.24934	Sterimol/B2: 3.32579	Sterimol/B3: 4.20227
Sterimol/B4: 7.07305	Sterimol/L: 11.5668

Surface and Volume Properties
Accessible surface: 429.613	Positive charged surface: 256.048	Negative charged surface: 173.565	Volume: 228
Hydrophobic surface: 384.265	Hydrophilic surface: 45.348

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