MMsINC Database Search


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

MMsINC code: MMs00025531

Type: Neutral
Formula: C₁₅H₁₄O

SMILES:

Oc1c2CCc3c(Cc2ccc1)cccc3

InChI:

InChI=1/C15H14O/c16-15-7-3-6-13-10-12-5-2-1-4-11(12)8-9-14(13)15/h1-7,16H,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2317 kcal/mol

Physical Properties
Molecular Weight: 210.276 g/mol	logS: -3.67166	SlogP: 3.08151	Reactive groups: 0

Topological Properties
Globularity: 0.0322145	Sterimol/B1: 2.83275	Sterimol/B2: 3.05885	Sterimol/B3: 3.7808
Sterimol/B4: 4.76573	Sterimol/L: 12.8289

Surface and Volume Properties
Accessible surface: 416.601	Positive charged surface: 253.882	Negative charged surface: 162.719	Volume: 216.25
Hydrophobic surface: 374.931	Hydrophilic surface: 41.67

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

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.