MMsINC Database Search


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MMsINC code: MMs01500936

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2[nH]c(C)c(C(O)C)c2C)C)c(OC)cc1

InChI:

InChI=1/C19H23ClN2O5/c1-9-16(11(3)23)10(2)21-17(9)19(25)27-12(4)18(24)22-14-8-13(20)6-7-15(14)26-5/h6-8,11-12,21,23H,1-5H3,(H,22,24)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9213 kcal/mol

Physical Properties
Molecular Weight: 394.855 g/mol	logS: -4.04315	SlogP: 3.62634	Reactive groups: 0

Topological Properties
Globularity: 0.0386177	Sterimol/B1: 2.12475	Sterimol/B2: 2.31593	Sterimol/B3: 4.90007
Sterimol/B4: 8.30158	Sterimol/L: 19.0197

Surface and Volume Properties
Accessible surface: 675.848	Positive charged surface: 403.72	Negative charged surface: 272.128	Volume: 359.625
Hydrophobic surface: 501.645	Hydrophilic surface: 174.203

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.