MMsINC Database Search


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

MMsINC code: MMs03524619

Type: Neutral
Formula: C₁₅H₁₂O

SMILES:

O1C2c3c(-c4c(C12)cccc4)cccc3C

InChI:

InChI=1/C15H12O/c1-9-5-4-8-11-10-6-2-3-7-12(10)14-15(16-14)13(9)11/h2-8,14-15H,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1101 kcal/mol

Physical Properties
Molecular Weight: 208.26 g/mol	logS: -4.67262	SlogP: 3.97902	Reactive groups: 1

Topological Properties
Globularity: 0.0171166	Sterimol/B1: 2.23263	Sterimol/B2: 2.96272	Sterimol/B3: 3.4545
Sterimol/B4: 5.92762	Sterimol/L: 12.4514

Surface and Volume Properties
Accessible surface: 401.852	Positive charged surface: 212.534	Negative charged surface: 179.521	Volume: 212.125
Hydrophobic surface: 377.207	Hydrophilic surface: 24.645

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.