MMsINC Database Search


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

MMsINC code: MMs03031993

Type: Ionized
Formula: C₁₃H₁₇ClNO+

SMILES:

Clc1cc(ccc1)C1[NH2+]C(CC(=O)C1)(C)C

InChI:

InChI=1/C13H16ClNO/c1-13(2)8-11(16)7-12(15-13)9-4-3-5-10(14)6-9/h3-6,12,15H,7-8H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1644 kcal/mol

Physical Properties
Molecular Weight: 238.738 g/mol	logS: -2.73373	SlogP: 2.1815	Reactive groups: 0

Topological Properties
Globularity: 0.209558	Sterimol/B1: 2.12934	Sterimol/B2: 3.53104	Sterimol/B3: 4.39883
Sterimol/B4: 6.11357	Sterimol/L: 12.3101

Surface and Volume Properties
Accessible surface: 450.122	Positive charged surface: 245.213	Negative charged surface: 204.908	Volume: 235.375
Hydrophobic surface: 361.206	Hydrophilic surface: 88.916

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

MMs03031992
PUBCHEM-ZINC03642867