MMsINC Database Search


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MMsINC code: MMs00016930

Type: Neutral
Formula: C₂₀H₁₀Cl₂O₅

SMILES:

Clc1cc2c(Oc3c(cc(Cl)c(O)c3)C23OC(=O)c2c3cccc2)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7901 kcal/mol

Physical Properties
Molecular Weight: 401.201 g/mol	logS: -6.71844	SlogP: 5.2841	Reactive groups: 0

Topological Properties
Globularity: 0.246064	Sterimol/B1: 2.46503	Sterimol/B2: 3.38242	Sterimol/B3: 6.0088
Sterimol/B4: 9.09402	Sterimol/L: 14.2536

Surface and Volume Properties
Accessible surface: 568.778	Positive charged surface: 229.988	Negative charged surface: 338.79	Volume: 320.875
Hydrophobic surface: 424.835	Hydrophilic surface: 143.943

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.