MMsINC Database Search


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MMsINC code: MMs01499321

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₅

SMILES:

Clc1cc(OC)c(NC(=O)COC(=O)c2[nH]c(C)c(C(O)C)c2C)cc1C

InChI:

InChI=1/C19H23ClN2O5/c1-9-6-14(15(26-5)7-13(9)20)22-16(24)8-27-19(25)18-10(2)17(12(4)23)11(3)21-18/h6-7,12,21,23H,8H2,1-5H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6728 kcal/mol

Physical Properties
Molecular Weight: 394.855 g/mol	logS: -3.87641	SlogP: 3.54626	Reactive groups: 0

Topological Properties
Globularity: 0.0234287	Sterimol/B1: 1.99514	Sterimol/B2: 2.72718	Sterimol/B3: 4.0893
Sterimol/B4: 8.63651	Sterimol/L: 19.7334

Surface and Volume Properties
Accessible surface: 671.582	Positive charged surface: 422.672	Negative charged surface: 248.91	Volume: 362.75
Hydrophobic surface: 500.594	Hydrophilic surface: 170.988

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.