MMsINC Database Search


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MMsINC code: MMs03297994

Type: Neutral
Formula: C₂₃H₂₀ClO₂+

SMILES:

ClCCCc1cc([o+]c2c1c1c(cc2)cccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H20ClO2/c1-25-19-11-8-17(9-12-19)22-15-18(6-4-14-24)23-20-7-3-2-5-16(20)10-13-21(23)26-22/h2-3,5,7-13,15H,4,6,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.412 kcal/mol

Physical Properties
Molecular Weight: 363.864 g/mol	logS: -8.42998	SlogP: 6.71407	Reactive groups: 1

Topological Properties
Globularity: 0.00863421	Sterimol/B1: 2.37595	Sterimol/B2: 2.37877	Sterimol/B3: 5.838
Sterimol/B4: 7.61153	Sterimol/L: 18.2819

Surface and Volume Properties
Accessible surface: 628.819	Positive charged surface: 345.253	Negative charged surface: 259.984	Volume: 348.75
Hydrophobic surface: 528.244	Hydrophilic surface: 100.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.