MMsINC Database Search


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

MMsINC code: MMs02112179

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

ClCC(C(=O)Nc1cc(O)ccc1)(C)C

InChI:

InChI=1/C11H14ClNO2/c1-11(2,7-12)10(15)13-8-4-3-5-9(14)6-8/h3-6,14H,7H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8261 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.27576	SlogP: 2.5957	Reactive groups: 1

Topological Properties
Globularity: 0.0837007	Sterimol/B1: 2.04519	Sterimol/B2: 3.33674	Sterimol/B3: 4.37694
Sterimol/B4: 4.77858	Sterimol/L: 13.6018

Surface and Volume Properties
Accessible surface: 428.868	Positive charged surface: 238.533	Negative charged surface: 190.334	Volume: 212.125
Hydrophobic surface: 261.335	Hydrophilic surface: 167.533

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: no related molecules available.