MMsINC Database Search


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MMsINC code: MMs01676318

Type: Neutral
Formula: C₂₁H₂₆ClNO₅

SMILES:

Clc1cc(cc(OC)c1OCC)C(=O)N(CCc1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C21H26ClNO5/c1-6-28-20-16(22)12-15(13-19(20)27-5)21(24)23(2)10-9-14-7-8-17(25-3)18(11-14)26-4/h7-8,11-13H,6,9-10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.413 kcal/mol

Physical Properties
Molecular Weight: 407.894 g/mol	logS: -4.51741	SlogP: 4.07917	Reactive groups: 0

Topological Properties
Globularity: 0.027151	Sterimol/B1: 3.12477	Sterimol/B2: 3.473	Sterimol/B3: 4.55991
Sterimol/B4: 5.79615	Sterimol/L: 21.3907

Surface and Volume Properties
Accessible surface: 710.944	Positive charged surface: 523.911	Negative charged surface: 187.033	Volume: 388.25
Hydrophobic surface: 629.923	Hydrophilic surface: 81.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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.