MMsINC Database Search


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MMsINC code: MMs02255658

Type: Neutral
Formula: C₂₃H₂₀O

SMILES:

Oc1c(cc(cc1\C=C\c1ccccc1)\C=C\c1ccccc1)C

InChI:

InChI=1/C23H20O/c1-18-16-21(13-12-19-8-4-2-5-9-19)17-22(23(18)24)15-14-20-10-6-3-7-11-20/h2-17,24H,1H3/b13-12+,15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.767 kcal/mol

Physical Properties
Molecular Weight: 312.412 g/mol	logS: -6.61831	SlogP: 6.04142	Reactive groups: 0

Topological Properties
Globularity: 0.00325048	Sterimol/B1: 1.969	Sterimol/B2: 2.08695	Sterimol/B3: 2.50875
Sterimol/B4: 11.1928	Sterimol/L: 17.2533

Surface and Volume Properties
Accessible surface: 614.876	Positive charged surface: 319.48	Negative charged surface: 295.396	Volume: 333.25
Hydrophobic surface: 578.423	Hydrophilic surface: 36.453

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.