MMsINC Database Search


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MMsINC code: MMs03581802

Type: Neutral
Formula: C₁₂H₂₀O

SMILES:

O(C#C)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C12H20O/c1-5-13-12-8-10(4)6-7-11(12)9(2)3/h1,9-12H,6-8H2,2-4H3/t10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3491 kcal/mol

Physical Properties
Molecular Weight: 180.291 g/mol	logS: -3.80458	SlogP: 3.05451	Reactive groups: 0

Topological Properties
Globularity: 0.178366	Sterimol/B1: 3.14583	Sterimol/B2: 3.3511	Sterimol/B3: 3.35643
Sterimol/B4: 7.36788	Sterimol/L: 11.1296

Surface and Volume Properties
Accessible surface: 417.135	Positive charged surface: 281.828	Negative charged surface: 135.307	Volume: 210.125
Hydrophobic surface: 350.179	Hydrophilic surface: 66.956

Pharmacophoric Properties
Hydrogen bond donors: 0	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.