MMsINC Database Search


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MMsINC code: MMs01447365

Type: Neutral
Formula: C₁₉H₂₀ClNO₆

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1

InChI:

InChI=1/C19H20ClNO6/c1-11-7-12(20)5-6-14(11)21-18(22)10-27-19(23)13-8-16(25-3)17(26-4)9-15(13)24-2/h5-9H,10H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.044 kcal/mol

Physical Properties
Molecular Weight: 393.823 g/mol	logS: -4.80894	SlogP: 3.46972	Reactive groups: 0

Topological Properties
Globularity: 0.0141799	Sterimol/B1: 2.2328	Sterimol/B2: 3.54934	Sterimol/B3: 3.67563
Sterimol/B4: 8.17928	Sterimol/L: 19.9517

Surface and Volume Properties
Accessible surface: 668.117	Positive charged surface: 456.895	Negative charged surface: 211.222	Volume: 351.875
Hydrophobic surface: 579.447	Hydrophilic surface: 88.67

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