MMsINC Database Search


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MMsINC code: MMs00008382

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

O=C1CC(CC=C1C)C(C)=C

InChI:

InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4366 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -1.8808	SlogP: 2.4879	Reactive groups: 1

Topological Properties
Globularity: 0.159852	Sterimol/B1: 3.35666	Sterimol/B2: 3.52479	Sterimol/B3: 3.73762
Sterimol/B4: 4.09761	Sterimol/L: 11.1226

Surface and Volume Properties
Accessible surface: 360.856	Positive charged surface: 225.727	Negative charged surface: 135.13	Volume: 170.375
Hydrophobic surface: 273.586	Hydrophilic surface: 87.27

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

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.