MMsINC Database Search


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

MMsINC code: MMs02392564

Type: Neutral
Formula: C₁₁H₁₆ClNO

SMILES:

Clc1ccc(cc1)CNC(CO)(C)C

InChI:

InChI=1/C11H16ClNO/c1-11(2,8-14)13-7-9-3-5-10(12)6-4-9/h3-6,13-14H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7152 kcal/mol

Physical Properties
Molecular Weight: 213.708 g/mol	logS: -2.31155	SlogP: 2.4669	Reactive groups: 0

Topological Properties
Globularity: 0.113985	Sterimol/B1: 2.3466	Sterimol/B2: 2.50011	Sterimol/B3: 4.14678
Sterimol/B4: 4.92566	Sterimol/L: 14.2454

Surface and Volume Properties
Accessible surface: 441.181	Positive charged surface: 254.193	Negative charged surface: 186.987	Volume: 212.625
Hydrophobic surface: 345.765	Hydrophilic surface: 95.416

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02392565
NCID-ZINC04657420