MMsINC Database Search


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MMsINC code: MMs00699114

Type: Neutral
Formula: C₂₂H₁₆Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(=O)COC(=O)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H16Cl2O4/c23-17-8-11-19(20(24)12-17)21(25)14-28-22(26)16-6-9-18(10-7-16)27-13-15-4-2-1-3-5-15/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.976 kcal/mol

Physical Properties
Molecular Weight: 415.272 g/mol	logS: -7.15272	SlogP: 5.8785	Reactive groups: 0

Topological Properties
Globularity: 0.0178886	Sterimol/B1: 3.61721	Sterimol/B2: 3.61758	Sterimol/B3: 4.78056
Sterimol/B4: 5.48569	Sterimol/L: 23.8901

Surface and Volume Properties
Accessible surface: 695.082	Positive charged surface: 316.275	Negative charged surface: 378.807	Volume: 368.875
Hydrophobic surface: 622.039	Hydrophilic surface: 73.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.