MMsINC Database Search


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MMsINC code: MMs00517036

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₅

SMILES:

Clc1cc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)c(OC)cc1

InChI:

InChI=1/C20H21ClN2O5/c1-26-18-7-2-14(21)12-17(18)20(25)22-15-3-5-16(6-4-15)28-13-19(24)23-8-10-27-11-9-23/h2-7,12H,8-11,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.506 kcal/mol

Physical Properties
Molecular Weight: 404.85 g/mol	logS: -4.54798	SlogP: 2.8385	Reactive groups: 0

Topological Properties
Globularity: 0.0146392	Sterimol/B1: 2.52738	Sterimol/B2: 2.81025	Sterimol/B3: 3.62376
Sterimol/B4: 8.59565	Sterimol/L: 20.8659

Surface and Volume Properties
Accessible surface: 677.573	Positive charged surface: 441.675	Negative charged surface: 235.898	Volume: 364.5
Hydrophobic surface: 586.838	Hydrophilic surface: 90.735

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.