MMsINC Database Search


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MMsINC code: MMs02127533

Type: Neutral
Formula: C₁₀H₁₀FNO₃

SMILES:

Fc1ccccc1NC(=O)CCC(O)=O

InChI:

InChI=1/C10H10FNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9731 kcal/mol

Physical Properties
Molecular Weight: 211.192 g/mol	logS: -1.64163	SlogP: 1.629	Reactive groups: 0

Topological Properties
Globularity: 0.0175282	Sterimol/B1: 2.52663	Sterimol/B2: 2.54349	Sterimol/B3: 2.92532
Sterimol/B4: 5.53993	Sterimol/L: 14.4622

Surface and Volume Properties
Accessible surface: 407.633	Positive charged surface: 235.601	Negative charged surface: 172.032	Volume: 184.625
Hydrophobic surface: 269.749	Hydrophilic surface: 137.884

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

MMs02127534
MAYBRIDGE-ZINC00072277