MMsINC Database Search


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MMsINC code: MMs02435583

Type: Neutral
Formula: C₂₃H₁₈O₂

SMILES:

O(C(=O)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H18O2/c1-25-22(24)17-18-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.718 kcal/mol

Physical Properties
Molecular Weight: 326.395 g/mol	logS: -6.35469	SlogP: 4.19741	Reactive groups: 0

Topological Properties
Globularity: 0.540284	Sterimol/B1: 4.61358	Sterimol/B2: 4.81641	Sterimol/B3: 6.67089
Sterimol/B4: 7.17597	Sterimol/L: 13.1964

Surface and Volume Properties
Accessible surface: 595.711	Positive charged surface: 348.052	Negative charged surface: 247.659	Volume: 333.875
Hydrophobic surface: 542.147	Hydrophilic surface: 53.564

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.