MMsINC Database Search


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MMsINC code: MMs02235433

Type: Neutral
Formula: C₁₀H₁₃ClO₂

SMILES:

ClCCOCCOc1ccccc1

InChI:

InChI=1/C10H13ClO2/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8945 kcal/mol

Physical Properties
Molecular Weight: 200.665 g/mol	logS: -2.34318	SlogP: 2.3208	Reactive groups: 1

Topological Properties
Globularity: 0.0639563	Sterimol/B1: 3.46144	Sterimol/B2: 3.58372	Sterimol/B3: 3.91545
Sterimol/B4: 4.08632	Sterimol/L: 13.8408

Surface and Volume Properties
Accessible surface: 439.295	Positive charged surface: 270.912	Negative charged surface: 168.382	Volume: 195.375
Hydrophobic surface: 362.378	Hydrophilic surface: 76.917

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

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Ions/Tautomers related molecules: no related molecules available.