MMsINC Database Search


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MMsINC code: MMs02382544

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

O=C1C=C(CCC1C(C)=C)C

InChI:

InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3755 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.20065	SlogP: 2.4879	Reactive groups: 1

Topological Properties
Globularity: 0.156794	Sterimol/B1: 3.2925	Sterimol/B2: 3.55429	Sterimol/B3: 3.73077
Sterimol/B4: 3.73755	Sterimol/L: 11.1849

Surface and Volume Properties
Accessible surface: 355.845	Positive charged surface: 224.175	Negative charged surface: 131.67	Volume: 170.5
Hydrophobic surface: 286.925	Hydrophilic surface: 68.92

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.