MMsINC Database Search


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MMsINC code: MMs00442724

Type: Neutral
Formula: C₉H₉FO₃

SMILES:

Fc1ccccc1OC(C(O)=O)C

InChI:

InChI=1/C9H9FO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.231 kcal/mol

Physical Properties
Molecular Weight: 184.166 g/mol	logS: -2.05329	SlogP: 1.6776	Reactive groups: 0

Topological Properties
Globularity: 0.0855371	Sterimol/B1: 2.33212	Sterimol/B2: 2.83428	Sterimol/B3: 3.79026
Sterimol/B4: 5.08213	Sterimol/L: 11.8514

Surface and Volume Properties
Accessible surface: 361.846	Positive charged surface: 194.112	Negative charged surface: 167.734	Volume: 162.25
Hydrophobic surface: 242.649	Hydrophilic surface: 119.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00442725
ASINEX-ZINC06678532