MMsINC Database Search


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

MMsINC code: MMs01468126

Type: Neutral
Formula: C₁₆H₂₀ClNO₄

SMILES:

Clc1cc(C(OCC(=O)NC2CCCCC2C)=O)c(O)cc1

InChI:

InChI=1/C16H20ClNO4/c1-10-4-2-3-5-13(10)18-15(20)9-22-16(21)12-8-11(17)6-7-14(12)19/h6-8,10,13,19H,2-5,9H2,1H3,(H,18,20)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2015 kcal/mol

Physical Properties
Molecular Weight: 325.792 g/mol	logS: -3.98443	SlogP: 2.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0454649	Sterimol/B1: 2.16535	Sterimol/B2: 2.41039	Sterimol/B3: 4.83535
Sterimol/B4: 7.25868	Sterimol/L: 17.254

Surface and Volume Properties
Accessible surface: 575.742	Positive charged surface: 355.87	Negative charged surface: 219.871	Volume: 300.75
Hydrophobic surface: 439.358	Hydrophilic surface: 136.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.