MMsINC Database Search


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MMsINC code: MMs03918537

Type: Neutral
Formula: C₉H₁₁FO₃

SMILES:

Fc1c(cc(cc1CO)CO)CO

InChI:

InChI=1/C9H11FO3/c10-9-7(4-12)1-6(3-11)2-8(9)5-13/h1-2,11-13H,3-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0351 kcal/mol

Physical Properties
Molecular Weight: 186.182 g/mol	logS: -0.99292	SlogP: 1.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0567121	Sterimol/B1: 2.19525	Sterimol/B2: 2.91585	Sterimol/B3: 4.91249
Sterimol/B4: 5.04437	Sterimol/L: 11.5404

Surface and Volume Properties
Accessible surface: 381.028	Positive charged surface: 266.43	Negative charged surface: 114.598	Volume: 168.625
Hydrophobic surface: 204.038	Hydrophilic surface: 176.99

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.