MMsINC Database Search


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MMsINC code: MMs01932667

Type: Neutral
Formula: C₂₀H₁₀Cl₂O₅

SMILES:

Clc1cc(Cl)ccc1\C=C/1\Oc2c(ccc(OC(=O)c3occc3)c2)C\1=O

InChI:

InChI=1/C20H10Cl2O5/c21-12-4-3-11(15(22)9-12)8-18-19(23)14-6-5-13(10-17(14)27-18)26-20(24)16-2-1-7-25-16/h1-10H/b18-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.287 kcal/mol

Physical Properties
Molecular Weight: 401.201 g/mol	logS: -7.8827	SlogP: 5.4218	Reactive groups: 1

Topological Properties
Globularity: 0.0252326	Sterimol/B1: 3.11044	Sterimol/B2: 3.53516	Sterimol/B3: 4.55933
Sterimol/B4: 7.27968	Sterimol/L: 18.2932

Surface and Volume Properties
Accessible surface: 631.621	Positive charged surface: 247.79	Negative charged surface: 383.831	Volume: 330.75
Hydrophobic surface: 535.673	Hydrophilic surface: 95.948

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: 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.