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PUBCHEM-ZINC06091735

MMsINC code: MMs03537779

Type: Ionized
Formula: C₇H₅FNO₃-

SMILES:

Fc1ccc(C(=O)[O-])c(N)c1O

InChI:

InChI=1/C7H6FNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5597 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.119 g/mol	logS: -1.26864	SlogP: -0.523	Reactive groups: 0

Topological Properties
Globularity: 0.00191478	Sterimol/B1: 2.097	Sterimol/B2: 2.12951	Sterimol/B3: 2.53493
Sterimol/B4: 5.81091	Sterimol/L: 9.6434

Surface and Volume Properties
Accessible surface: 306.882	Positive charged surface: 143.546	Negative charged surface: 163.336	Volume: 132.875
Hydrophobic surface: 143.41	Hydrophilic surface: 163.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03537778
PUBCHEM-ZINC06091735