MMsINC Database Search


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

MMsINC code: MMs01601331

Type: Neutral
Formula: C₁₈H₂₄ClNO₄

SMILES:

Clc1cc(C(OCC(=O)NC2CCCC(C)C2C)=O)c(OC)cc1

InChI:

InChI=1/C18H24ClNO4/c1-11-5-4-6-15(12(11)2)20-17(21)10-24-18(22)14-9-13(19)7-8-16(14)23-3/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,20,21)/t11-,12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8187 kcal/mol

Physical Properties
Molecular Weight: 353.846 g/mol	logS: -4.91198	SlogP: 3.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0507306	Sterimol/B1: 2.43084	Sterimol/B2: 5.23054	Sterimol/B3: 5.28265
Sterimol/B4: 5.45711	Sterimol/L: 17.3382

Surface and Volume Properties
Accessible surface: 622.249	Positive charged surface: 402.361	Negative charged surface: 219.889	Volume: 334.125
Hydrophobic surface: 510.02	Hydrophilic surface: 112.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.