MMsINC Database Search


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MMsINC code: MMs01927300

Type: Neutral
Formula: C₂₀H₁₆Cl₂O₅

SMILES:

Clc1cccc(Cl)c1\C=C/1\Oc2c(ccc(OC(C(OCC)=O)C)c2)C\1=O

InChI:

InChI=1/C20H16Cl2O5/c1-3-25-20(24)11(2)26-12-7-8-13-17(9-12)27-18(19(13)23)10-14-15(21)5-4-6-16(14)22/h4-11H,3H2,1-2H3/b18-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.753 kcal/mol

Physical Properties
Molecular Weight: 407.249 g/mol	logS: -7.13004	SlogP: 4.94	Reactive groups: 1

Topological Properties
Globularity: 0.0315845	Sterimol/B1: 3.3178	Sterimol/B2: 3.88868	Sterimol/B3: 4.56054
Sterimol/B4: 6.14589	Sterimol/L: 19.9549

Surface and Volume Properties
Accessible surface: 657.446	Positive charged surface: 341.953	Negative charged surface: 315.493	Volume: 350.125
Hydrophobic surface: 525.686	Hydrophilic surface: 131.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.