MMsINC Database Search


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MMsINC code: MMs02138123

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O1c2c(cccc2)C(=O)/C(=C\c2ccc(OC)cc2)/C1c1ccccc1

InChI:

InChI=1/C23H18O3/c1-25-18-13-11-16(12-14-18)15-20-22(24)19-9-5-6-10-21(19)26-23(20)17-7-3-2-4-8-17/h2-15,23H,1H3/b20-15+/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.18 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -5.9906	SlogP: 5.1907	Reactive groups: 1

Topological Properties
Globularity: 0.0921257	Sterimol/B1: 2.98542	Sterimol/B2: 4.53901	Sterimol/B3: 5.99297
Sterimol/B4: 6.13499	Sterimol/L: 15.2949

Surface and Volume Properties
Accessible surface: 587.167	Positive charged surface: 350.775	Negative charged surface: 236.391	Volume: 336.125
Hydrophobic surface: 545.69	Hydrophilic surface: 41.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.