MMsINC Database Search


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MMsINC code: MMs00460983

Type: Neutral
Formula: C₁₀H₂₀O₂

SMILES:

OC1(CCCCC1CO)CCC

InChI:

InChI=1/C10H20O2/c1-2-6-10(12)7-4-3-5-9(10)8-11/h9,11-12H,2-8H2,1H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8785 kcal/mol

Physical Properties
Molecular Weight: 172.268 g/mol	logS: -1.57536	SlogP: 1.7001	Reactive groups: 0

Topological Properties
Globularity: 0.295205	Sterimol/B1: 2.39271	Sterimol/B2: 3.80887	Sterimol/B3: 4.69734
Sterimol/B4: 5.35861	Sterimol/L: 10.6143

Surface and Volume Properties
Accessible surface: 376.189	Positive charged surface: 288.154	Negative charged surface: 88.0353	Volume: 188.375
Hydrophobic surface: 274.453	Hydrophilic surface: 101.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.