MMsINC Database Search


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

MMsINC code: MMs00012806

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OC(Cc1ccccc1)C

InChI:

InChI=1/C9H12O/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.782 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.54458	SlogP: 1.60987	Reactive groups: 0

Topological Properties
Globularity: 0.0792674	Sterimol/B1: 2.73297	Sterimol/B2: 3.07098	Sterimol/B3: 3.43625
Sterimol/B4: 3.88849	Sterimol/L: 11.0809

Surface and Volume Properties
Accessible surface: 339.832	Positive charged surface: 209.459	Negative charged surface: 130.372	Volume: 152.375
Hydrophobic surface: 280.077	Hydrophilic surface: 59.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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.