MMsINC Database Search


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MMsINC code: MMs01301537

Type: Neutral
Formula: C₂₆H₂₂O₂

SMILES:

O(CC=C)c1ccc2c(cccc2)c1-c1c2c(ccc1OCC=C)cccc2

InChI:

InChI=1/C26H22O2/c1-3-17-27-23-15-13-19-9-5-7-11-21(19)25(23)26-22-12-8-6-10-20(22)14-16-24(26)28-18-4-2/h3-16H,1-2,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.066 kcal/mol

Physical Properties
Molecular Weight: 366.46 g/mol	logS: -8.66024	SlogP: 6.7896	Reactive groups: 0

Topological Properties
Globularity: 0.818357	Sterimol/B1: 2.097	Sterimol/B2: 4.51558	Sterimol/B3: 7.8422
Sterimol/B4: 8.61969	Sterimol/L: 11.479

Surface and Volume Properties
Accessible surface: 668.423	Positive charged surface: 372.771	Negative charged surface: 285.713	Volume: 378.875
Hydrophobic surface: 549.884	Hydrophilic surface: 118.539

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.