MMsINC Database Search


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MMsINC code: MMs02358399

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

Oc1ccccc1C(C=C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3396 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -3.21153	SlogP: 2.8558	Reactive groups: 0

Topological Properties
Globularity: 0.257211	Sterimol/B1: 2.3806	Sterimol/B2: 3.64964	Sterimol/B3: 4.14777
Sterimol/B4: 5.49586	Sterimol/L: 10.4028

Surface and Volume Properties
Accessible surface: 365.92	Positive charged surface: 213.27	Negative charged surface: 152.65	Volume: 178
Hydrophobic surface: 262.968	Hydrophilic surface: 102.952

Pharmacophoric Properties
Hydrogen bond donors: 1	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.