MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02181695

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O(C)C1C=C(c2c1cccc2)C

InChI:

InChI=1/C11H12O/c1-8-7-11(12-2)10-6-4-3-5-9(8)10/h3-7,11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2607 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.4597	SlogP: 2.8865	Reactive groups: 0

Topological Properties
Globularity: 0.0512491	Sterimol/B1: 2.22421	Sterimol/B2: 2.65467	Sterimol/B3: 2.84234
Sterimol/B4: 7.72178	Sterimol/L: 10.9292

Surface and Volume Properties
Accessible surface: 375.169	Positive charged surface: 252.349	Negative charged surface: 122.82	Volume: 175.75
Hydrophobic surface: 353.24	Hydrophilic surface: 21.929

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.