MMsINC Database Search


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MMsINC code: MMs02764144

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O(C)c1ccc2c(cccc2)c1\C=C\1/CCc2c(cccc2)C/1=O

InChI:

InChI=1/C22H18O2/c1-24-21-13-12-15-6-2-4-8-18(15)20(21)14-17-11-10-16-7-3-5-9-19(16)22(17)23/h2-9,12-14H,10-11H2,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.847 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -6.2806	SlogP: 5.06087	Reactive groups: 1

Topological Properties
Globularity: 0.111304	Sterimol/B1: 2.01834	Sterimol/B2: 3.51976	Sterimol/B3: 4.69783
Sterimol/B4: 9.14704	Sterimol/L: 15.4417

Surface and Volume Properties
Accessible surface: 550.724	Positive charged surface: 335.428	Negative charged surface: 206.272	Volume: 315
Hydrophobic surface: 513.564	Hydrophilic surface: 37.16

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.