MMsINC Database Search


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MMsINC code: MMs02789554

Type: Neutral
Formula: C₂₁H₂₆ClNO₄

SMILES:

Clc1cc(ccc1)CCNC(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C21H26ClNO4/c1-4-25-18-13-16(14-19(26-5-2)20(18)27-6-3)21(24)23-11-10-15-8-7-9-17(22)12-15/h7-9,12-14H,4-6,10-11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9819 kcal/mol

Physical Properties
Molecular Weight: 391.895 g/mol	logS: -5.22744	SlogP: 4.50857	Reactive groups: 0

Topological Properties
Globularity: 0.0399325	Sterimol/B1: 2.53484	Sterimol/B2: 3.31368	Sterimol/B3: 5.18072
Sterimol/B4: 11.3279	Sterimol/L: 19.3599

Surface and Volume Properties
Accessible surface: 734.323	Positive charged surface: 462.797	Negative charged surface: 271.526	Volume: 381.875
Hydrophobic surface: 609.764	Hydrophilic surface: 124.559

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.