MMsINC Database Search


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MMsINC code: MMs02124399

Type: Neutral
Formula: C₁₀H₈F₂O₄

SMILES:

Fc1cccc(F)c1C(OC(=O)C)C(O)=O

InChI:

InChI=1/C10H8F2O4/c1-5(13)16-9(10(14)15)8-6(11)3-2-4-7(8)12/h2-4,9H,1H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3328 kcal/mol

Physical Properties
Molecular Weight: 230.166 g/mol	logS: -2.35977	SlogP: 1.7491	Reactive groups: 0

Topological Properties
Globularity: 0.184611	Sterimol/B1: 2.45032	Sterimol/B2: 3.41958	Sterimol/B3: 3.6479
Sterimol/B4: 6.12267	Sterimol/L: 11.7897

Surface and Volume Properties
Accessible surface: 402.696	Positive charged surface: 200.131	Negative charged surface: 202.564	Volume: 186.5
Hydrophobic surface: 283.84	Hydrophilic surface: 118.856

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

MMs02124400
KEYORGANICS-ZINC04109925