MMsINC Database Search


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MMsINC code: MMs00259436

Type: Neutral
Formula: C₂₃H₁₆O₂

SMILES:

o1c2c(cc(cc2)C(=O)\C=C\C=C\c2ccccc2)c2c1cccc2

InChI:

InChI=1/C23H16O2/c24-21(12-6-4-10-17-8-2-1-3-9-17)18-14-15-23-20(16-18)19-11-5-7-13-22(19)25-23/h1-16H/b10-4+,12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5453 kcal/mol

Physical Properties
Molecular Weight: 324.379 g/mol	logS: -8.38824	SlogP: 6.0383	Reactive groups: 1

Topological Properties
Globularity: 1.30843e-07	Sterimol/B1: 2.10025	Sterimol/B2: 2.10078	Sterimol/B3: 3.85126
Sterimol/B4: 4.64468	Sterimol/L: 21.4336

Surface and Volume Properties
Accessible surface: 623.934	Positive charged surface: 296.232	Negative charged surface: 316.845	Volume: 327.375
Hydrophobic surface: 575.576	Hydrophilic surface: 48.358

Pharmacophoric Properties
Hydrogen bond donors: 0	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.