MMsINC Database Search


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MMsINC code: MMs02265346

Type: Neutral
Formula: C₉H₁₀FNO₃

SMILES:

Fc1ccc(cc1)C(O)C(N)C(O)=O

InChI:

InChI=1/C9H10FNO3/c10-6-3-1-5(2-4-6)8(12)7(11)9(13)14/h1-4,7-8,12H,11H2,(H,13,14)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2215 kcal/mol

Physical Properties
Molecular Weight: 199.181 g/mol	logS: -1.13808	SlogP: 0.3665	Reactive groups: 0

Topological Properties
Globularity: 0.106149	Sterimol/B1: 2.44337	Sterimol/B2: 2.44932	Sterimol/B3: 3.89487
Sterimol/B4: 4.61947	Sterimol/L: 12.1445

Surface and Volume Properties
Accessible surface: 370.131	Positive charged surface: 204.528	Negative charged surface: 165.603	Volume: 173.625
Hydrophobic surface: 200.164	Hydrophilic surface: 169.967

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

MMs02265347
NCID-ZINC01615737