MMsINC Database Search


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MMsINC code: MMs02293462

Type: Neutral
Formula: C₂₃H₂₀O₂

SMILES:

O(C(=O)c1ccccc1\C=C/1\Cc2c(c3c(cc2)cccc3)C\1C)C

InChI:

InChI=1/C23H20O2/c1-15-19(13-17-8-4-6-10-21(17)23(24)25-2)14-18-12-11-16-7-3-5-9-20(16)22(15)18/h3-13,15H,14H2,1-2H3/b19-13-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.526 kcal/mol

Physical Properties
Molecular Weight: 328.411 g/mol	logS: -7.60227	SlogP: 5.36957	Reactive groups: 0

Topological Properties
Globularity: 0.0747276	Sterimol/B1: 2.58186	Sterimol/B2: 4.60573	Sterimol/B3: 4.74762
Sterimol/B4: 5.63894	Sterimol/L: 16.5677

Surface and Volume Properties
Accessible surface: 585.619	Positive charged surface: 368.418	Negative charged surface: 207.132	Volume: 332.125
Hydrophobic surface: 539.838	Hydrophilic surface: 45.781

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.