MMsINC Database Search


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MMsINC code: MMs02578749

Type: Neutral
Formula: C₂₁H₂₁Cl₂O₂+

SMILES:

Clc1cc(Cl)cc2c1[o+]c(cc2OCC)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H21Cl2O2/c1-5-24-19-12-18(13-6-8-14(9-7-13)21(2,3)4)25-20-16(19)10-15(22)11-17(20)23/h6-12H,5H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.702 kcal/mol

Physical Properties
Molecular Weight: 376.303 g/mol	logS: -9.36539	SlogP: 7.3839	Reactive groups: 0

Topological Properties
Globularity: 0.0298834	Sterimol/B1: 2.48361	Sterimol/B2: 3.62329	Sterimol/B3: 3.62532
Sterimol/B4: 10.4431	Sterimol/L: 16.97

Surface and Volume Properties
Accessible surface: 632.659	Positive charged surface: 323.471	Negative charged surface: 297.536	Volume: 352.5
Hydrophobic surface: 541.052	Hydrophilic surface: 91.607

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.