MMsINC Database Search


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

MMsINC code: MMs02288137

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O1C2C(Cc3c1cccc3)COc1c2cccc1

InChI:

InChI=1/C16H14O2/c1-3-7-14-11(5-1)9-12-10-17-15-8-4-2-6-13(15)16(12)18-14/h1-8,12,16H,9-10H2/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3419 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.66258	SlogP: 3.46687	Reactive groups: 0

Topological Properties
Globularity: 0.0335608	Sterimol/B1: 2.72933	Sterimol/B2: 3.10137	Sterimol/B3: 3.96765
Sterimol/B4: 5.21218	Sterimol/L: 14.1383

Surface and Volume Properties
Accessible surface: 449.703	Positive charged surface: 279.418	Negative charged surface: 170.285	Volume: 234.125
Hydrophobic surface: 436.833	Hydrophilic surface: 12.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.