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APOLLO-ZINC02386430

MMsINC code: MMs00051997

Type: Neutral
Formula: C₈H₇FO₃

SMILES:

Fc1c(cccc1CO)C(O)=O

InChI:

InChI=1/C8H7FO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-3,10H,4H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.279 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.139 g/mol	logS: -1.42028	SlogP: 1.2826	Reactive groups: 0

Topological Properties
Globularity: 0.0140772	Sterimol/B1: 2.37283	Sterimol/B2: 2.37627	Sterimol/B3: 2.56479
Sterimol/B4: 5.77968	Sterimol/L: 11.5418

Surface and Volume Properties
Accessible surface: 334.341	Positive charged surface: 196.671	Negative charged surface: 137.67	Volume: 145.75
Hydrophobic surface: 184.431	Hydrophilic surface: 149.91

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

MMs00051998
APOLLO-ZINC02386430