MMsINC Database Search


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

MMsINC code: MMs02672753

Type: Neutral
Formula: C₉H₁₁FO

SMILES:

Fc1ccc(cc1)C(O)CC

InChI:

InChI=1/C9H11FO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9,11H,2H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.825 kcal/mol

Physical Properties
Molecular Weight: 154.184 g/mol	logS: -1.97986	SlogP: 2.3646	Reactive groups: 0

Topological Properties
Globularity: 0.0858695	Sterimol/B1: 2.41224	Sterimol/B2: 3.40851	Sterimol/B3: 3.48667
Sterimol/B4: 3.82025	Sterimol/L: 11.3408

Surface and Volume Properties
Accessible surface: 342.949	Positive charged surface: 196.778	Negative charged surface: 146.17	Volume: 154.75
Hydrophobic surface: 284.565	Hydrophilic surface: 58.384

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.