MMsINC Database Search


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MMsINC code: MMs00662037

Type: Neutral
Formula: C₂₀H₁₆Cl₂O₅

SMILES:

Clc1cc(ccc1Cl)COc1cc2OC(=O)C(CC(OC)=O)=C(c2cc1)C

InChI:

InChI=1/C20H16Cl2O5/c1-11-14-5-4-13(26-10-12-3-6-16(21)17(22)7-12)8-18(14)27-20(24)15(11)9-19(23)25-2/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3651 kcal/mol

Physical Properties
Molecular Weight: 407.249 g/mol	logS: -6.68794	SlogP: 5.0944	Reactive groups: 1

Topological Properties
Globularity: 0.0530386	Sterimol/B1: 2.27393	Sterimol/B2: 3.29575	Sterimol/B3: 4.51905
Sterimol/B4: 5.80547	Sterimol/L: 21.5353

Surface and Volume Properties
Accessible surface: 648.68	Positive charged surface: 333.622	Negative charged surface: 315.058	Volume: 351
Hydrophobic surface: 550.437	Hydrophilic surface: 98.243

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.