MMsINC Database Search


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MMsINC code: MMs00832295

Type: Ionized
Formula: C₁₉H₁₅FNO₂-

SMILES:

Fc1ccc(-n2c(ccc2CCC(=O)[O-])-c2ccccc2)cc1

InChI:

InChI=1/C19H16FNO2/c20-15-6-8-16(9-7-15)21-17(11-13-19(22)23)10-12-18(21)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8569 kcal/mol

Physical Properties
Molecular Weight: 308.332 g/mol	logS: -4.56229	SlogP: 2.96587	Reactive groups: 0

Topological Properties
Globularity: 0.110941	Sterimol/B1: 3.22003	Sterimol/B2: 3.89071	Sterimol/B3: 4.91178
Sterimol/B4: 6.63292	Sterimol/L: 14.9826

Surface and Volume Properties
Accessible surface: 527.805	Positive charged surface: 270.869	Negative charged surface: 256.936	Volume: 294.875
Hydrophobic surface: 435.245	Hydrophilic surface: 92.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00832294
CHEMDIV-ZINC00094918