MMsINC Database Search


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MMsINC code: MMs00000906

Type: Ionized
Formula: C₉H₉FNO₂-

SMILES:

Fc1ccc(cc1)C(N)(C(=O)[O-])C

InChI:

InChI=1/C9H10FNO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1448 kcal/mol

Physical Properties
Molecular Weight: 182.174 g/mol	logS: -1.92828	SlogP: 0.061	Reactive groups: 0

Topological Properties
Globularity: 0.129746	Sterimol/B1: 2.34512	Sterimol/B2: 3.4059	Sterimol/B3: 4.02254
Sterimol/B4: 5.27594	Sterimol/L: 10.4652

Surface and Volume Properties
Accessible surface: 353.142	Positive charged surface: 167.08	Negative charged surface: 186.062	Volume: 165.625
Hydrophobic surface: 222.086	Hydrophilic surface: 131.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00000905
ACDBLOCKS-ZINC02582486