MMsINC Database Search


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MMsINC code: MMs02122857

Type: Neutral
Formula: C₁₁H₁₀FNO₃

SMILES:

Fc1ccccc1NC(=O)C1CC1C(O)=O

InChI:

InChI=1/C11H10FNO3/c12-8-3-1-2-4-9(8)13-10(14)6-5-7(6)11(15)16/h1-4,6-7H,5H2,(H,13,14)(H,15,16)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5998 kcal/mol

Physical Properties
Molecular Weight: 223.203 g/mol	logS: -1.74136	SlogP: 1.4849	Reactive groups: 0

Topological Properties
Globularity: 0.128544	Sterimol/B1: 2.33017	Sterimol/B2: 2.77048	Sterimol/B3: 4.30311
Sterimol/B4: 4.80836	Sterimol/L: 12.1143

Surface and Volume Properties
Accessible surface: 412.941	Positive charged surface: 233.362	Negative charged surface: 179.578	Volume: 194.75
Hydrophobic surface: 279.131	Hydrophilic surface: 133.81

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

MMs02122858
KEYORGANICS-ZINC04105091