MMsINC Database Search


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MMsINC code: MMs00052611

Type: Neutral
Formula: C₁₀H₉FO₂

SMILES:

Fc1cc2c(OC(CC2=O)C)cc1

InChI:

InChI=1/C10H9FO2/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-3,5-6H,4H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4978 kcal/mol

Physical Properties
Molecular Weight: 180.178 g/mol	logS: -2.39312	SlogP: 2.1794	Reactive groups: 0

Topological Properties
Globularity: 0.0446289	Sterimol/B1: 2.89663	Sterimol/B2: 2.9037	Sterimol/B3: 3.28322
Sterimol/B4: 5.43445	Sterimol/L: 11.3809

Surface and Volume Properties
Accessible surface: 354.767	Positive charged surface: 199.022	Negative charged surface: 155.745	Volume: 163.75
Hydrophobic surface: 284.778	Hydrophilic surface: 69.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.