MMsINC Database Search


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

MMsINC code: MMs03263985

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

ClCCNc1ccc(cc1)CCCC(O)=O

InChI:

InChI=1/C12H16ClNO2/c13-8-9-14-11-6-4-10(5-7-11)2-1-3-12(15)16/h4-7,14H,1-3,8-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4169 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -2.37463	SlogP: 2.74457	Reactive groups: 1

Topological Properties
Globularity: 0.0556303	Sterimol/B1: 2.39683	Sterimol/B2: 3.27691	Sterimol/B3: 3.8182
Sterimol/B4: 5.45395	Sterimol/L: 17.0621

Surface and Volume Properties
Accessible surface: 487.704	Positive charged surface: 290.894	Negative charged surface: 196.81	Volume: 233
Hydrophobic surface: 296.071	Hydrophilic surface: 191.633

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03263986
PUBCHEM-ZINC05420751