MMsINC Database Search


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

MMsINC code: MMs01479873

Type: Neutral
Formula: C₁₇H₁₄O₂

SMILES:

O1C\C(=C\c2cc(ccc2)C)\C(=O)c2c1cccc2

InChI:

InChI=1/C17H14O2/c1-12-5-4-6-13(9-12)10-14-11-19-16-8-3-2-7-15(16)17(14)18/h2-10H,11H2,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0506 kcal/mol

Physical Properties
Molecular Weight: 250.297 g/mol	logS: -4.64624	SlogP: 3.65372	Reactive groups: 1

Topological Properties
Globularity: 0.0501097	Sterimol/B1: 1.99714	Sterimol/B2: 2.19431	Sterimol/B3: 3.88231
Sterimol/B4: 7.5753	Sterimol/L: 13.7278

Surface and Volume Properties
Accessible surface: 470.616	Positive charged surface: 276.258	Negative charged surface: 194.358	Volume: 250.375
Hydrophobic surface: 423.885	Hydrophilic surface: 46.731

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