MMsINC Database Search


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

MMsINC code: MMs03039570

Type: Neutral
Formula: C₁₁H₁₄ClNO₃

SMILES:

Clc1cc(OC)ccc1C(N)C(OCC)=O

InChI:

InChI=1/C11H14ClNO3/c1-3-16-11(14)10(13)8-5-4-7(15-2)6-9(8)12/h4-6,10H,3,13H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6128 kcal/mol

Physical Properties
Molecular Weight: 243.69 g/mol	logS: -2.56985	SlogP: 2.007	Reactive groups: 0

Topological Properties
Globularity: 0.0914916	Sterimol/B1: 2.11166	Sterimol/B2: 2.96872	Sterimol/B3: 4.27788
Sterimol/B4: 7.32563	Sterimol/L: 13.0881

Surface and Volume Properties
Accessible surface: 452.981	Positive charged surface: 294.242	Negative charged surface: 158.739	Volume: 222.125
Hydrophobic surface: 341.014	Hydrophilic surface: 111.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.