MMsINC Database Search


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MMsINC code: MMs03219454

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C(C)C1CCc2c1cccc2

InChI:

InChI=1/C11H12O/c1-8(12)10-7-6-9-4-2-3-5-11(9)10/h2-5,10H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2621 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.33227	SlogP: 2.30537	Reactive groups: 0

Topological Properties
Globularity: 0.143007	Sterimol/B1: 2.73312	Sterimol/B2: 2.87971	Sterimol/B3: 3.63884
Sterimol/B4: 5.76888	Sterimol/L: 10.3392

Surface and Volume Properties
Accessible surface: 355.489	Positive charged surface: 216.087	Negative charged surface: 139.401	Volume: 169.625
Hydrophobic surface: 326.667	Hydrophilic surface: 28.822

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.