MMsINC Database Search


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MMsINC code: MMs00090624

Type: Neutral
Formula: C₁₁H₁₀FNO₃

SMILES:

Fc1ccccc1N1CC(CC1=O)C(O)=O

InChI:

InChI=1/C11H10FNO3/c12-8-3-1-2-4-9(8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6H2,(H,15,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8999 kcal/mol

Physical Properties
Molecular Weight: 223.203 g/mol	logS: -1.55904	SlogP: 1.2632	Reactive groups: 0

Topological Properties
Globularity: 0.113695	Sterimol/B1: 2.4048	Sterimol/B2: 3.45273	Sterimol/B3: 3.92851
Sterimol/B4: 5.01825	Sterimol/L: 13.4434

Surface and Volume Properties
Accessible surface: 408.114	Positive charged surface: 224.38	Negative charged surface: 183.734	Volume: 193.5
Hydrophobic surface: 278.632	Hydrophilic surface: 129.482

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

MMs00090625
ASINEX-ZINC00198033