MMsINC Database Search


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MMsINC code: MMs03450875

Type: Neutral
Formula: C₁₂H₂₀O

SMILES:

O=C1C(C)C(CC(CC)=C1C)CC

InChI:

InChI=1/C12H20O/c1-5-10-7-11(6-2)9(4)12(13)8(10)3/h8,10H,5-7H2,1-4H3/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3692 kcal/mol

Physical Properties
Molecular Weight: 180.291 g/mol	logS: -2.95039	SlogP: 3.348	Reactive groups: 1

Topological Properties
Globularity: 0.168767	Sterimol/B1: 2.40861	Sterimol/B2: 2.87529	Sterimol/B3: 3.61072
Sterimol/B4: 6.4184	Sterimol/L: 10.4062

Surface and Volume Properties
Accessible surface: 401.605	Positive charged surface: 273.327	Negative charged surface: 128.279	Volume: 207.25
Hydrophobic surface: 303.162	Hydrophilic surface: 98.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.