MMsINC Database Search


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MMsINC code: MMs02543379

Type: Neutral
Formula: C₁₀H₈F₂O₃

SMILES:

Fc1cc(cc(F)c1)C(=O)C(OCC)=O

InChI:

InChI=1/C10H8F2O3/c1-2-15-10(14)9(13)6-3-7(11)5-8(12)4-6/h3-5H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7076 kcal/mol

Physical Properties
Molecular Weight: 214.167 g/mol	logS: -3.01513	SlogP: 1.7106	Reactive groups: 0

Topological Properties
Globularity: 0.0129474	Sterimol/B1: 2.36901	Sterimol/B2: 2.41365	Sterimol/B3: 3.65046
Sterimol/B4: 4.4926	Sterimol/L: 13.5914

Surface and Volume Properties
Accessible surface: 401.191	Positive charged surface: 207.635	Negative charged surface: 193.556	Volume: 178.75
Hydrophobic surface: 302.11	Hydrophilic surface: 99.081

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