MMsINC Database Search


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MMsINC code: MMs00869080

Type: Neutral
Formula: C₂₉H₂₀Cl₄O₄

SMILES:

Clc1cc(cc(Cl)c1OC(=O)c1ccccc1)C(C)(C)c1cc(Cl)c(OC(=O)c2ccccc
2)c(Cl)c1

InChI:

InChI=1/C29H20Cl4O4/c1-29(2,19-13-21(30)25(22(31)14-19)36-27(34)17-9-5-3-6-10-17)20-15-23(32)26(24(33)16-20)37-28(35)18-11-7-4-8-12-18/h3-16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.655 kcal/mol

Physical Properties
Molecular Weight: 574.287 g/mol	logS: -11.697	SlogP: 9.0645	Reactive groups: 0

Topological Properties
Globularity: 0.0412225	Sterimol/B1: 2.11698	Sterimol/B2: 3.40693	Sterimol/B3: 5.95015
Sterimol/B4: 8.94574	Sterimol/L: 23.3721

Surface and Volume Properties
Accessible surface: 834.084	Positive charged surface: 332.245	Negative charged surface: 501.839	Volume: 490.625
Hydrophobic surface: 761.331	Hydrophilic surface: 72.753

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.