MMsINC Database Search


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MMsINC code: MMs02821706

Type: Neutral
Formula: C₁₁H₁₅ClO₃

SMILES:

ClCCOCCOc1ccccc1OC

InChI:

InChI=1/C11H15ClO3/c1-13-10-4-2-3-5-11(10)15-9-8-14-7-6-12/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6779 kcal/mol

Physical Properties
Molecular Weight: 230.691 g/mol	logS: -2.39356	SlogP: 2.3294	Reactive groups: 1

Topological Properties
Globularity: 0.0690248	Sterimol/B1: 2.43059	Sterimol/B2: 2.97057	Sterimol/B3: 4.87654
Sterimol/B4: 7.33087	Sterimol/L: 13.522

Surface and Volume Properties
Accessible surface: 482.745	Positive charged surface: 331.857	Negative charged surface: 150.888	Volume: 220.75
Hydrophobic surface: 396.615	Hydrophilic surface: 86.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.