MMsINC Database Search


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MMsINC code: MMs01420735

Type: Neutral
Formula: C₂₀H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NCCc1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C20H22ClNO5/c1-25-17-8-5-15(11-18(17)26-2)9-10-22-19(23)13-27-20(24)12-14-3-6-16(21)7-4-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9543 kcal/mol

Physical Properties
Molecular Weight: 391.851 g/mol	logS: -4.66507	SlogP: 2.80174	Reactive groups: 1

Topological Properties
Globularity: 0.0238227	Sterimol/B1: 2.22338	Sterimol/B2: 2.67933	Sterimol/B3: 4.3822
Sterimol/B4: 7.29933	Sterimol/L: 23.9225

Surface and Volume Properties
Accessible surface: 717.193	Positive charged surface: 470.595	Negative charged surface: 246.599	Volume: 364.125
Hydrophobic surface: 608.273	Hydrophilic surface: 108.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.