MMsINC Database Search


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

MMsINC code: MMs00442707

Type: Neutral
Formula: C₁₀H₁₄ClNO₂

SMILES:

Clc1cc(N)ccc1OC(COC)C

InChI:

InChI=1/C10H14ClNO2/c1-7(6-13-2)14-10-4-3-8(12)5-9(10)11/h3-5,7H,6,12H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4106 kcal/mol

Physical Properties
Molecular Weight: 215.68 g/mol	logS: -2.36028	SlogP: 2.3359	Reactive groups: 0

Topological Properties
Globularity: 0.0497539	Sterimol/B1: 2.27894	Sterimol/B2: 2.36233	Sterimol/B3: 4.01619
Sterimol/B4: 6.61893	Sterimol/L: 13.7029

Surface and Volume Properties
Accessible surface: 435.262	Positive charged surface: 295.638	Negative charged surface: 139.624	Volume: 205
Hydrophobic surface: 351.392	Hydrophilic surface: 83.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.