MMsINC Database Search


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MMsINC code: MMs02879250

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O(CC(C)=C)c1ccccc1C

InChI:

InChI=1/C11H14O/c1-9(2)8-12-11-7-5-4-6-10(11)3/h4-7H,1,8H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8619 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.10891	SlogP: 2.94992	Reactive groups: 0

Topological Properties
Globularity: 0.023339	Sterimol/B1: 1.98466	Sterimol/B2: 2.37968	Sterimol/B3: 2.51212
Sterimol/B4: 6.77156	Sterimol/L: 12.0842

Surface and Volume Properties
Accessible surface: 390.044	Positive charged surface: 234.385	Negative charged surface: 155.658	Volume: 185
Hydrophobic surface: 347.505	Hydrophilic surface: 42.539

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.