MMsINC Database Search


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

MMsINC code: MMs02665981

Type: Neutral
Formula: C₁₃H₁₆ClNO

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CC1C

InChI:

InChI=1/C13H16ClNO/c1-9-8-12(9)13(16)15-7-6-10-2-4-11(14)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,15,16)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7658 kcal/mol

Physical Properties
Molecular Weight: 237.73 g/mol	logS: -3.15085	SlogP: 2.65467	Reactive groups: 0

Topological Properties
Globularity: 0.0465399	Sterimol/B1: 2.91637	Sterimol/B2: 3.04379	Sterimol/B3: 3.47304
Sterimol/B4: 4.38164	Sterimol/L: 17.0958

Surface and Volume Properties
Accessible surface: 498.023	Positive charged surface: 279.734	Negative charged surface: 218.29	Volume: 237.75
Hydrophobic surface: 430.07	Hydrophilic surface: 67.953

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