MMsINC Database Search


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MMsINC code: MMs02672754

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3633 kcal/mol

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

Topological Properties
Globularity: 0.0891854	Sterimol/B1: 2.46878	Sterimol/B2: 3.44832	Sterimol/B3: 3.59966
Sterimol/B4: 3.83567	Sterimol/L: 11.3417

Surface and Volume Properties
Accessible surface: 343.678	Positive charged surface: 196.937	Negative charged surface: 146.742	Volume: 155
Hydrophobic surface: 284.586	Hydrophilic surface: 59.092

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

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Ions/Tautomers related molecules: no related molecules available.