MMsINC Database Search


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MMsINC code: MMs02489669

Type: Neutral
Formula: C₂₃H₁₆O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=C/C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H16O2/c24-22-14-12-17-7-2-4-10-19(17)21(22)13-15-23(25)20-11-5-8-16-6-1-3-9-18(16)20/h1-15,24H/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.382 kcal/mol

Physical Properties
Molecular Weight: 324.379 g/mol	logS: -7.35732	SlogP: 5.5947	Reactive groups: 1

Topological Properties
Globularity: 0.130673	Sterimol/B1: 2.4978	Sterimol/B2: 3.42647	Sterimol/B3: 5.59924
Sterimol/B4: 7.19963	Sterimol/L: 14.9538

Surface and Volume Properties
Accessible surface: 559.297	Positive charged surface: 296.904	Negative charged surface: 242.982	Volume: 320.75
Hydrophobic surface: 515.551	Hydrophilic surface: 43.746

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.