MMsINC Database Search


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MMsINC code: MMs02291236

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C(C=C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C12H14O/c1-5-11(13)12-9(3)6-8(2)7-10(12)4/h5-7H,1H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.889 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -3.60778	SlogP: 2.98056	Reactive groups: 1

Topological Properties
Globularity: 0.0825405	Sterimol/B1: 2.83968	Sterimol/B2: 3.66096	Sterimol/B3: 4.77242
Sterimol/B4: 4.78698	Sterimol/L: 12.0534

Surface and Volume Properties
Accessible surface: 396.117	Positive charged surface: 228.061	Negative charged surface: 168.057	Volume: 195.25
Hydrophobic surface: 335.359	Hydrophilic surface: 60.758

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

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.