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APOLLO-ZINC02386486

MMsINC code: MMs00052029

Type: Neutral
Formula: C₇H₅FO₃

SMILES:

Fc1c(cccc1O)C(O)=O

InChI:

InChI=1/C7H5FO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6138 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 156.112 g/mol	logS: -1.28731	SlogP: 1.2295	Reactive groups: 0

Topological Properties
Globularity: 0.00788248	Sterimol/B1: 2.12565	Sterimol/B2: 2.23151	Sterimol/B3: 2.54005
Sterimol/B4: 5.53797	Sterimol/L: 9.7657

Surface and Volume Properties
Accessible surface: 306.913	Positive charged surface: 163.597	Negative charged surface: 143.316	Volume: 127.125
Hydrophobic surface: 163.19	Hydrophilic surface: 143.723

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

MMs00052030
APOLLO-ZINC02386486