MMsINC Database Search


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

MMsINC code: MMs01771491

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=CC(Cc1ccccc1)C

InChI:

InChI=1/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3922 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.53615	SlogP: 2.06407	Reactive groups: 1

Topological Properties
Globularity: 0.117247	Sterimol/B1: 2.35369	Sterimol/B2: 2.41777	Sterimol/B3: 3.93535
Sterimol/B4: 5.01665	Sterimol/L: 11.2681

Surface and Volume Properties
Accessible surface: 351.393	Positive charged surface: 208.136	Negative charged surface: 143.257	Volume: 164.5
Hydrophobic surface: 277.91	Hydrophilic surface: 73.483

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.