MMsINC Database Search


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MMsINC code: MMs02578729

Type: Neutral
Formula: C₂₁H₂₂ClO₂+

SMILES:

Clc1cc2c([o+]c(cc2OCC)-c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C21H22ClO2/c1-5-23-20-13-19(24-18-11-10-16(22)12-17(18)20)14-6-8-15(9-7-14)21(2,3)4/h6-13H,5H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.286 kcal/mol

Physical Properties
Molecular Weight: 341.858 g/mol	logS: -8.6311	SlogP: 6.7305	Reactive groups: 0

Topological Properties
Globularity: 0.0298058	Sterimol/B1: 2.48292	Sterimol/B2: 3.62333	Sterimol/B3: 3.62476
Sterimol/B4: 9.9177	Sterimol/L: 16.9733

Surface and Volume Properties
Accessible surface: 616.564	Positive charged surface: 346.569	Negative charged surface: 258.343	Volume: 337
Hydrophobic surface: 524.143	Hydrophilic surface: 92.421

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.