MMsINC Database Search


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

MMsINC code: MMs02394851

Type: Neutral
Formula: C₁₄H₁₂O

SMILES:

Oc1ccc(cc1)\C=C/c1ccccc1

InChI:

InChI=1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9654 kcal/mol

Physical Properties
Molecular Weight: 196.249 g/mol	logS: -3.89711	SlogP: 3.5626	Reactive groups: 0

Topological Properties
Globularity: 0.133975	Sterimol/B1: 2.48494	Sterimol/B2: 2.73933	Sterimol/B3: 3.77082
Sterimol/B4: 6.59733	Sterimol/L: 11.3713

Surface and Volume Properties
Accessible surface: 405.029	Positive charged surface: 236.66	Negative charged surface: 168.37	Volume: 205.5
Hydrophobic surface: 353.132	Hydrophilic surface: 51.897

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.