MMsINC Database Search


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MMsINC code: MMs01573051

Type: Neutral
Formula: C₂₁H₂₂ClNO₅

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccc(OCC2OCCC2)cc1

InChI:

InChI=1/C21H22ClNO5/c22-17-7-3-15(4-8-17)12-23-20(24)14-28-21(25)16-5-9-18(10-6-16)27-13-19-2-1-11-26-19/h3-10,19H,1-2,11-14H2,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7864 kcal/mol

Physical Properties
Molecular Weight: 403.862 g/mol	logS: -5.18677	SlogP: 3.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0213016	Sterimol/B1: 2.52602	Sterimol/B2: 3.00559	Sterimol/B3: 4.8233
Sterimol/B4: 6.36156	Sterimol/L: 24.6424

Surface and Volume Properties
Accessible surface: 722.82	Positive charged surface: 437.13	Negative charged surface: 285.69	Volume: 372.375
Hydrophobic surface: 608.882	Hydrophilic surface: 113.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.