MMsINC Database Search


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MMsINC code: MMs00529444

Type: Neutral
Formula: C₁₉H₂₅ClN₂O₆

SMILES:

Clc1cc(cc(OCC)c1O)C1NC(=O)N(C)C(C)=C1C(OCCOCC)=O

InChI:

InChI=1/C19H25ClN2O6/c1-5-26-7-8-28-18(24)15-11(3)22(4)19(25)21-16(15)12-9-13(20)17(23)14(10-12)27-6-2/h9-10,16,23H,5-8H2,1-4H3,(H,21,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1036 kcal/mol

Physical Properties
Molecular Weight: 412.87 g/mol	logS: -3.63135	SlogP: 3.0896	Reactive groups: 0

Topological Properties
Globularity: 0.114111	Sterimol/B1: 2.60026	Sterimol/B2: 3.47302	Sterimol/B3: 6.4617
Sterimol/B4: 8.78085	Sterimol/L: 17.0089

Surface and Volume Properties
Accessible surface: 686.528	Positive charged surface: 477.962	Negative charged surface: 208.566	Volume: 373.875
Hydrophobic surface: 505.611	Hydrophilic surface: 180.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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.