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APOLLO-ZINC02574331

MMsINC code: MMs00054911

Type: Neutral
Formula: C₉H₉FO₂

SMILES:

Fc1ccccc1CCC(O)=O

InChI:

InChI=1/C9H9FO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4212 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.167 g/mol	logS: -1.59265	SlogP: 1.84287	Reactive groups: 0

Topological Properties
Globularity: 0.075985	Sterimol/B1: 2.48669	Sterimol/B2: 2.6338	Sterimol/B3: 3.12432
Sterimol/B4: 4.9877	Sterimol/L: 12.1534

Surface and Volume Properties
Accessible surface: 351.706	Positive charged surface: 191.396	Negative charged surface: 160.31	Volume: 155.25
Hydrophobic surface: 254.025	Hydrophilic surface: 97.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00054912
APOLLO-ZINC02574331