MMsINC Database Search


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

MMsINC code: MMs02386888

Type: Neutral
Formula: C₁₃H₁₈ClNO

SMILES:

Clc1ccc(cc1)C(O)C1N(CCCC1)C

InChI:

InChI=1/C13H18ClNO/c1-15-9-3-2-4-12(15)13(16)10-5-7-11(14)8-6-10/h5-8,12-13,16H,2-4,9H2,1H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3996 kcal/mol

Physical Properties
Molecular Weight: 239.746 g/mol	logS: -2.54223	SlogP: 2.9532	Reactive groups: 0

Topological Properties
Globularity: 0.312555	Sterimol/B1: 2.18248	Sterimol/B2: 4.19228	Sterimol/B3: 4.48155
Sterimol/B4: 6.49483	Sterimol/L: 11.843

Surface and Volume Properties
Accessible surface: 435.792	Positive charged surface: 274.362	Negative charged surface: 161.429	Volume: 233.5
Hydrophobic surface: 398.695	Hydrophilic surface: 37.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02386889
NCID-ZINC04428571