MMsINC Database Search


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MMsINC code: MMs02227254

Type: Neutral
Formula: C₁₀H₁₀O

SMILES:

O=C(C(=C)c1ccccc1)C

InChI:

InChI=1/C10H10O/c1-8(9(2)11)10-6-4-3-5-7-10/h3-7H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9696 kcal/mol

Physical Properties
Molecular Weight: 146.189 g/mol	logS: -2.20297	SlogP: 2.2888	Reactive groups: 1

Topological Properties
Globularity: 0.187809	Sterimol/B1: 2.06167	Sterimol/B2: 2.36982	Sterimol/B3: 3.7958
Sterimol/B4: 5.71429	Sterimol/L: 10.5998

Surface and Volume Properties
Accessible surface: 344.356	Positive charged surface: 184.482	Negative charged surface: 159.875	Volume: 160.625
Hydrophobic surface: 271.867	Hydrophilic surface: 72.489

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.