MMsINC Database Search


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MMsINC code: MMs00261715

Type: Neutral
Formula: C₁₉H₂₅ClN₂O₅

SMILES:

Clc1cc(cc(OC)c1O)C1NC(=O)N(C)C(C)=C1C(OCCCCC)=O

InChI:

InChI=1/C19H25ClN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2499 kcal/mol

Physical Properties
Molecular Weight: 396.871 g/mol	logS: -4.39371	SlogP: 3.8532	Reactive groups: 0

Topological Properties
Globularity: 0.107152	Sterimol/B1: 3.34567	Sterimol/B2: 4.04432	Sterimol/B3: 4.88638
Sterimol/B4: 7.56661	Sterimol/L: 16.8283

Surface and Volume Properties
Accessible surface: 636.616	Positive charged surface: 435.744	Negative charged surface: 200.872	Volume: 367.5
Hydrophobic surface: 478.674	Hydrophilic surface: 157.942

Pharmacophoric Properties
Hydrogen bond donors: 2	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.