MMsINC Database Search


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MMsINC code: MMs02313348

Type: Neutral
Formula: C₂₀H₂₀Cl₂O₇

SMILES:

Clc1c(C)c(Cl)c(OC)c(C(=O)c2c(cc(OC)cc2OC)C(OC)=O)c1OC

InChI:

InChI=1/C20H20Cl2O7/c1-9-15(21)18(27-4)14(19(28-5)16(9)22)17(23)13-11(20(24)29-6)7-10(25-2)8-12(13)26-3/h7-8H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.339 kcal/mol

Physical Properties
Molecular Weight: 443.279 g/mol	logS: -5.66999	SlogP: 4.35382	Reactive groups: 0

Topological Properties
Globularity: 0.264585	Sterimol/B1: 3.23054	Sterimol/B2: 5.6484	Sterimol/B3: 7.32511
Sterimol/B4: 7.42799	Sterimol/L: 15.5739

Surface and Volume Properties
Accessible surface: 629.167	Positive charged surface: 442.257	Negative charged surface: 186.91	Volume: 379.625
Hydrophobic surface: 570.028	Hydrophilic surface: 59.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.