MMsINC Database Search


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MMsINC code: MMs02385123

Type: Neutral
Formula: C₁₀H₂₀O

SMILES:

OC1CCCCC1C(CC)C

InChI:

InChI=1/C10H20O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-11H,3-7H2,1-2H3/t8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9902 kcal/mol

Physical Properties
Molecular Weight: 156.269 g/mol	logS: -2.60657	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.13865	Sterimol/B1: 2.96883	Sterimol/B2: 3.0036	Sterimol/B3: 3.27153
Sterimol/B4: 4.68142	Sterimol/L: 11.1654

Surface and Volume Properties
Accessible surface: 368.064	Positive charged surface: 285.201	Negative charged surface: 82.8628	Volume: 182
Hydrophobic surface: 291.546	Hydrophilic surface: 76.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.