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MMsINC code: MMs02122775

Type: Neutral
Formula: C₁₁H₉F₂NO₃

SMILES:

Fc1ccc(F)cc1NC(=O)C1CC1C(O)=O

InChI:

InChI=1/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.226 kcal/mol

Physical Properties
Molecular Weight: 241.193 g/mol	logS: -2.03634	SlogP: 1.624	Reactive groups: 0

Topological Properties
Globularity: 0.0419342	Sterimol/B1: 3.29821	Sterimol/B2: 3.46578	Sterimol/B3: 3.71274
Sterimol/B4: 4.66987	Sterimol/L: 14.3507

Surface and Volume Properties
Accessible surface: 434.679	Positive charged surface: 219.736	Negative charged surface: 214.942	Volume: 199.75
Hydrophobic surface: 277.84	Hydrophilic surface: 156.839

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02122776
KEYORGANICS-ZINC04105016