MMsINC Database Search


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MMsINC code: MMs02094713

Type: Neutral
Formula: C₂₃H₁₈O

SMILES:

O=C/1c2c(cccc2)C(\C\1=C\c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H18O/c1-16-11-13-17(14-12-16)15-21-22(18-7-3-2-4-8-18)19-9-5-6-10-20(19)23(21)24/h2-15,22H,1H3/b21-15-/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.692 kcal/mol

Physical Properties
Molecular Weight: 310.396 g/mol	logS: -6.27335	SlogP: 5.40682	Reactive groups: 1

Topological Properties
Globularity: 0.124447	Sterimol/B1: 3.8425	Sterimol/B2: 4.54882	Sterimol/B3: 5.93738
Sterimol/B4: 5.95419	Sterimol/L: 14.8303

Surface and Volume Properties
Accessible surface: 565.727	Positive charged surface: 324.528	Negative charged surface: 241.199	Volume: 321.125
Hydrophobic surface: 543.013	Hydrophilic surface: 22.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.