MMsINC Database Search


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MMsINC code: MMs03297993

Type: Neutral
Formula: C₂₄H₂₂ClO₂+

SMILES:

ClCCCCc1cc([o+]c2c1c1c(cc2)cccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H22ClO2/c1-26-20-12-9-18(10-13-20)23-16-19(7-4-5-15-25)24-21-8-3-2-6-17(21)11-14-22(24)27-23/h2-3,6,8-14,16H,4-5,7,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.234 kcal/mol

Physical Properties
Molecular Weight: 377.891 g/mol	logS: -8.9452	SlogP: 7.10417	Reactive groups: 1

Topological Properties
Globularity: 0.0107517	Sterimol/B1: 2.3748	Sterimol/B2: 2.37903	Sterimol/B3: 6.11776
Sterimol/B4: 8.73511	Sterimol/L: 18.2474

Surface and Volume Properties
Accessible surface: 645.555	Positive charged surface: 369.299	Negative charged surface: 255.456	Volume: 368.625
Hydrophobic surface: 546.895	Hydrophilic surface: 98.66

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.