MMsINC Database Search


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

MMsINC code: MMs02822005

Type: Ionized
Formula: C₁₈H₁₈ClO₃-

SMILES:

Clc1ccc(cc1)Cc1ccc(OC(CC)(C(=O)[O-])C)cc1

InChI:

InChI=1/C18H19ClO3/c1-3-18(2,17(20)21)22-16-10-6-14(7-11-16)12-13-4-8-15(19)9-5-13/h4-11H,3,12H2,1-2H3,(H,20,21)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9311 kcal/mol

Physical Properties
Molecular Weight: 317.792 g/mol	logS: -5.39841	SlogP: 3.22817	Reactive groups: 0

Topological Properties
Globularity: 0.10296	Sterimol/B1: 2.2188	Sterimol/B2: 4.10807	Sterimol/B3: 4.50389
Sterimol/B4: 5.42555	Sterimol/L: 16.4978

Surface and Volume Properties
Accessible surface: 568.794	Positive charged surface: 296.84	Negative charged surface: 271.954	Volume: 306
Hydrophobic surface: 471.07	Hydrophilic surface: 97.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02822004
PUBCHEM-ZINC01841980