MMsINC Database Search


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MMsINC code: MMs00255398

Type: Neutral
Formula: C₉H₁₁ClO

SMILES:

ClCCCOc1ccccc1

InChI:

InChI=1/C9H11ClO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8521 kcal/mol

Physical Properties
Molecular Weight: 170.639 g/mol	logS: -2.40231	SlogP: 2.6943	Reactive groups: 1

Topological Properties
Globularity: 0.0255668	Sterimol/B1: 2.37401	Sterimol/B2: 2.37665	Sterimol/B3: 3.4449
Sterimol/B4: 4.37262	Sterimol/L: 13.5505

Surface and Volume Properties
Accessible surface: 385.158	Positive charged surface: 208.559	Negative charged surface: 176.598	Volume: 168
Hydrophobic surface: 305.538	Hydrophilic surface: 79.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.