MMsINC Database Search


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MMsINC code: MMs00011627

Type: Neutral
Formula: C₁₀H₁₃ClO

SMILES:

ClCCCCOc1ccccc1

InChI:

InChI=1/C10H13ClO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8175 kcal/mol

Physical Properties
Molecular Weight: 184.666 g/mol	logS: -2.60408	SlogP: 3.0844	Reactive groups: 1

Topological Properties
Globularity: 0.0237039	Sterimol/B1: 2.37407	Sterimol/B2: 2.3767	Sterimol/B3: 3.45277
Sterimol/B4: 4.35624	Sterimol/L: 14.6142

Surface and Volume Properties
Accessible surface: 415.326	Positive charged surface: 235.068	Negative charged surface: 180.258	Volume: 185.25
Hydrophobic surface: 335.704	Hydrophilic surface: 79.622

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.