MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03948921

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₅

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCNCCO)C(=O)C=1O)c1ccc(O)cc1

InChI:

InChI=1/C21H21ClN2O5/c22-15-5-1-14(2-6-15)19(27)17-18(13-3-7-16(26)8-4-13)24(21(29)20(17)28)11-9-23-10-12-25/h1-8,18,23,25-26,28H,9-12H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1981 kcal/mol

Physical Properties
Molecular Weight: 416.861 g/mol	logS: -3.79934	SlogP: 2.3013	Reactive groups: 1

Topological Properties
Globularity: 0.145196	Sterimol/B1: 4.31859	Sterimol/B2: 4.70814	Sterimol/B3: 5.31774
Sterimol/B4: 6.82708	Sterimol/L: 17.8591

Surface and Volume Properties
Accessible surface: 670.327	Positive charged surface: 393.024	Negative charged surface: 277.302	Volume: 372.625
Hydrophobic surface: 441.752	Hydrophilic surface: 228.575

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules