MMsINC Database Search


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MMsINC code: MMs00779107

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₅

SMILES:

Clc1cc(cc(OC)c1OC)CNc1cc(C(O)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C20H23ClN2O5/c1-26-18-10-13(9-16(21)19(18)27-2)12-22-14-3-4-17(15(11-14)20(24)25)23-5-7-28-8-6-23/h3-4,9-11,22H,5-8,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.23 kcal/mol

Physical Properties
Molecular Weight: 406.866 g/mol	logS: -3.97258	SlogP: 3.7705	Reactive groups: 0

Topological Properties
Globularity: 0.0735898	Sterimol/B1: 2.32066	Sterimol/B2: 3.29078	Sterimol/B3: 6.04748
Sterimol/B4: 8.31986	Sterimol/L: 19.4608

Surface and Volume Properties
Accessible surface: 679.087	Positive charged surface: 498.345	Negative charged surface: 180.742	Volume: 369.5
Hydrophobic surface: 541.254	Hydrophilic surface: 137.833

Pharmacophoric Properties
Hydrogen bond donors: 3	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.