MMsINC Database Search


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MMsINC code: MMs00660844

Type: Neutral
Formula: C₁₉H₂₀ClNO₆

SMILES:

Clc1cc(OC(C(=O)Nc2cc(OC)c(OC)cc2C(OC)=O)C)ccc1

InChI:

InChI=1/C19H20ClNO6/c1-11(27-13-7-5-6-12(20)8-13)18(22)21-15-10-17(25-3)16(24-2)9-14(15)19(23)26-4/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.872 kcal/mol

Physical Properties
Molecular Weight: 393.823 g/mol	logS: -4.97568	SlogP: 3.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0636132	Sterimol/B1: 1.98066	Sterimol/B2: 6.32502	Sterimol/B3: 6.45001
Sterimol/B4: 6.89655	Sterimol/L: 18.49

Surface and Volume Properties
Accessible surface: 663.382	Positive charged surface: 442.168	Negative charged surface: 221.214	Volume: 353.5
Hydrophobic surface: 566.769	Hydrophilic surface: 96.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.