MMsINC Database Search


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MMsINC code: MMs01551466

Type: Neutral
Formula: C₁₁H₁₀F₅NO₃

SMILES:

FC(F)(Oc1ccc(cc1)CC(N)C(O)=O)C(F)(F)F

InChI:

InChI=1/C11H10F5NO3/c12-10(13,14)11(15,16)20-7-3-1-6(2-4-7)5-8(17)9(18)19/h1-4,8H,5,17H2,(H,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4378 kcal/mol

Physical Properties
Molecular Weight: 299.195 g/mol	logS: -2.99978	SlogP: 3.01467	Reactive groups: 0

Topological Properties
Globularity: 0.0537583	Sterimol/B1: 2.3188	Sterimol/B2: 2.69465	Sterimol/B3: 3.95877
Sterimol/B4: 4.86359	Sterimol/L: 14.8638

Surface and Volume Properties
Accessible surface: 464.827	Positive charged surface: 193.508	Negative charged surface: 271.319	Volume: 220.625
Hydrophobic surface: 164.666	Hydrophilic surface: 300.161

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.