MMsINC Database Search


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MMsINC code: MMs00647916

Type: Neutral
Formula: C₂₁H₂₆ClNO₅

SMILES:

Clc1cc(OC)c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1C

InChI:

InChI=1/C21H26ClNO5/c1-6-26-18-10-14(11-19(27-7-2)20(18)28-8-3)21(24)23-16-9-13(4)15(22)12-17(16)25-5/h9-12H,6-8H2,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.849 kcal/mol

Physical Properties
Molecular Weight: 407.894 g/mol	logS: -5.43278	SlogP: 5.10542	Reactive groups: 0

Topological Properties
Globularity: 0.0434969	Sterimol/B1: 2.49188	Sterimol/B2: 3.48753	Sterimol/B3: 3.73076
Sterimol/B4: 11.5273	Sterimol/L: 18.3172

Surface and Volume Properties
Accessible surface: 729.644	Positive charged surface: 496.543	Negative charged surface: 233.101	Volume: 386
Hydrophobic surface: 607.447	Hydrophilic surface: 122.197

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.