MMsINC Database Search


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

MMsINC code: MMs02898604

Type: Neutral
Formula: C₁₀H₁₁ClO₃

SMILES:

Clc1cc(ccc1OC)C(OCC)=O

InChI:

InChI=1/C10H11ClO3/c1-3-14-10(12)7-4-5-9(13-2)8(11)6-7/h4-6H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6564 kcal/mol

Physical Properties
Molecular Weight: 214.648 g/mol	logS: -2.87849	SlogP: 2.5253	Reactive groups: 0

Topological Properties
Globularity: 0.0155239	Sterimol/B1: 2.37518	Sterimol/B2: 2.37612	Sterimol/B3: 4.43061
Sterimol/B4: 4.60021	Sterimol/L: 14.6571

Surface and Volume Properties
Accessible surface: 427.057	Positive charged surface: 263.111	Negative charged surface: 163.947	Volume: 194.25
Hydrophobic surface: 361.7	Hydrophilic surface: 65.357

Pharmacophoric Properties
Hydrogen bond donors: 0	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.