MMsINC Database Search


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

MMsINC code: MMs03830611

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H18O2/c1-13(2)15-6-3-14(4-7-15)5-12-18(20)16-8-10-17(19)11-9-16/h3-13,19H,1-2H3/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3914 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.10592	SlogP: 4.4117	Reactive groups: 1

Topological Properties
Globularity: 0.0257964	Sterimol/B1: 2.35912	Sterimol/B2: 3.20369	Sterimol/B3: 4.88828
Sterimol/B4: 5.77053	Sterimol/L: 16.6453

Surface and Volume Properties
Accessible surface: 535.841	Positive charged surface: 302.695	Negative charged surface: 233.146	Volume: 279
Hydrophobic surface: 410.214	Hydrophilic surface: 125.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.