MMsINC Database Search


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

MMsINC code: MMs03400375

Type: Neutral
Formula: C₁₄H₂₀ClNO₄

SMILES:

Clc1ccc(cc1OCC(O)CNCCCC)C(O)=O

InChI:

InChI=1/C14H20ClNO4/c1-2-3-6-16-8-11(17)9-20-13-7-10(14(18)19)4-5-12(13)15/h4-5,7,11,16-17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1479 kcal/mol

Physical Properties
Molecular Weight: 301.77 g/mol	logS: -2.74755	SlogP: 2.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0183436	Sterimol/B1: 2.37783	Sterimol/B2: 3.38382	Sterimol/B3: 4.64485
Sterimol/B4: 5.86446	Sterimol/L: 18.4194

Surface and Volume Properties
Accessible surface: 576.873	Positive charged surface: 368.069	Negative charged surface: 208.804	Volume: 283.5
Hydrophobic surface: 399.606	Hydrophilic surface: 177.267

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.