MMsINC Database Search


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MMsINC code: MMs02321586

Type: Neutral
Formula: C₂₄H₂₆Cl₂O₂

SMILES:

ClC(Cc1cc(ccc1O)/C(=C(/CC)\c1cc(CC(Cl)=C)c(O)cc1)/CC)=C

InChI:

InChI=1/C24H26Cl2O2/c1-5-21(17-7-9-23(27)19(13-17)11-15(3)25)22(6-2)18-8-10-24(28)20(14-18)12-16(4)26/h7-10,13-14,27-28H,3-6,11-12H2,1-2H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.691 kcal/mol

Physical Properties
Molecular Weight: 417.376 g/mol	logS: -7.95058	SlogP: 7.63634	Reactive groups: 0

Topological Properties
Globularity: 0.132348	Sterimol/B1: 2.48811	Sterimol/B2: 4.86763	Sterimol/B3: 4.95295
Sterimol/B4: 7.3724	Sterimol/L: 16.9331

Surface and Volume Properties
Accessible surface: 663.114	Positive charged surface: 366.281	Negative charged surface: 296.833	Volume: 411.625
Hydrophobic surface: 493.684	Hydrophilic surface: 169.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.