MMsINC Database Search


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

MMsINC code: MMs02570798

Type: Neutral
Formula: C₂₁H₂₄ClNO₅

SMILES:

Clc1cc(NC(=O)c2ccc(OC(C(OCC(C)C)=O)C)cc2)ccc1OC

InChI:

InChI=1/C21H24ClNO5/c1-13(2)12-27-21(25)14(3)28-17-8-5-15(6-9-17)20(24)23-16-7-10-19(26-4)18(22)11-16/h5-11,13-14H,12H2,1-4H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.441 kcal/mol

Physical Properties
Molecular Weight: 405.878 g/mol	logS: -5.65605	SlogP: 4.5674	Reactive groups: 0

Topological Properties
Globularity: 0.0241907	Sterimol/B1: 2.55753	Sterimol/B2: 2.88408	Sterimol/B3: 4.979
Sterimol/B4: 6.32581	Sterimol/L: 23.2252

Surface and Volume Properties
Accessible surface: 713.194	Positive charged surface: 433.861	Negative charged surface: 279.333	Volume: 380.625
Hydrophobic surface: 569.156	Hydrophilic surface: 144.038

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.