MMsINC Database Search


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MMsINC code: MMs02214214

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

OCCC1(CCCCC1)CCO

InChI:

InChI=1/C10H20O2/c11-8-6-10(7-9-12)4-2-1-3-5-10/h11-12H,1-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3419 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -2.26483	SlogP: 1.7017	Reactive groups: 0

Topological Properties
Globularity: 0.354396	Sterimol/B1: 2.30333	Sterimol/B2: 3.37407	Sterimol/B3: 3.97981
Sterimol/B4: 7.55614	Sterimol/L: 10.2564

Surface and Volume Properties
Accessible surface: 374.5	Positive charged surface: 293.569	Negative charged surface: 80.9311	Volume: 187.5
Hydrophobic surface: 267.336	Hydrophilic surface: 107.164

Pharmacophoric Properties
Hydrogen bond donors: 2	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.