MMsINC Database Search


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

MMsINC code: MMs01463645

Type: Neutral
Formula: C₁₅H₁₈ClNO₄

SMILES:

Clc1ccccc1OCC(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C15H18ClNO4/c16-12-7-3-4-8-13(12)20-10-15(19)21-9-14(18)17-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1801 kcal/mol

Physical Properties
Molecular Weight: 311.765 g/mol	logS: -3.70621	SlogP: 2.3208	Reactive groups: 1

Topological Properties
Globularity: 0.0240664	Sterimol/B1: 2.54353	Sterimol/B2: 3.4208	Sterimol/B3: 3.56951
Sterimol/B4: 6.46479	Sterimol/L: 19.1447

Surface and Volume Properties
Accessible surface: 579.285	Positive charged surface: 349.64	Negative charged surface: 229.645	Volume: 286.625
Hydrophobic surface: 490.686	Hydrophilic surface: 88.599

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

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.