MMsINC Database Search


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

MMsINC code: MMs03067565

Type: Neutral
Formula: C₁₄H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)C(N1CCCC1C(O)=O)CC

InChI:

InChI=1/C14H18ClNO2/c1-2-12(10-5-3-6-11(15)9-10)16-8-4-7-13(16)14(17)18/h3,5-6,9,12-13H,2,4,7-8H2,1H3,(H,17,18)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.641 kcal/mol

Physical Properties
Molecular Weight: 267.756 g/mol	logS: -3.06782	SlogP: 3.4356	Reactive groups: 0

Topological Properties
Globularity: 0.300086	Sterimol/B1: 2.56639	Sterimol/B2: 2.89165	Sterimol/B3: 6.09706
Sterimol/B4: 6.58228	Sterimol/L: 12.2

Surface and Volume Properties
Accessible surface: 475.701	Positive charged surface: 260.193	Negative charged surface: 215.508	Volume: 252.375
Hydrophobic surface: 372.381	Hydrophilic surface: 103.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.